potassium;sodium;2-chloroacetate;2,4-dihydroxy-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-propan-2-ylbenzenecarbothioamide;2,4-dihydroxy-5-propan-2-ylbenzenecarbodithioic acid;hydride;4-[(4-methylpiperazin-1-yl)methyl]aniline;4-[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol;pyridine-3-carbohydrazide

C80H102ClKN15NaO9S3 — CID 158503105

IUPACpotassium;sodium;2-chloroacetate;2,4-dihydroxy-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-propan-2-ylbenzenecarbothioamide;2,4-dihydroxy-5-propan-2-ylbenzenecarbodithioic acid;hydride;4-[(4-methylpiperazin-1-yl)methyl]aniline;4-[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol;pyridine-3-carbohydrazide
SMILESCC(C)c1cc(-c2nnc(-c3cccnc3)n2-c2ccc(CN3CCN(C)CC3)cc2)c(O)cc1O.CC(C)c1cc(C(=S)Nc2ccc(CN3CCN(C)CC3)cc2)c(O)cc1O.CC(C)c1cc(C(=S)S)c(O)cc1O.CN1CCN(Cc2ccc(N)cc2)CC1.NNC(=O)c1cccnc1.O=C([O-])CCl.[H-].[K+].[Na+]
InChIInChI=1S/C28H32N6O2.C22H29N3O2S.C12H19N3.C10H12O2S2.C6H7N3O.C2H3ClO2.K.Na.H/c1-19(2)23-15-24(26(36)16-25(23)35)28-31-30-27(21-5-4-10-29-17-21)34(28)22-8-6-20(7-9-22)18-33-13-11-32(3)12-14-33;1-15(2)18-12-19(21(27)13-20(18)26)22(28)23-17-6-4-16(5-7-17)14-25-10-8-24(3)9-11-25;1-14-6-8-15(9-7-14)10-11-2-4-12(13)5-3-11;1-5(2)6-3-7(10(13)14)9(12)4-8(6)11;7-9-6(10)5-2-1-3-8-4-5;3-1-2(4)5;;;/h4-10,15-17,19,35-36H,11-14,18H2,1-3H3;4-7,12-13,15,26-27H,8-11,14H2,1-3H3,(H,23,28);2-5H,6-10,13H2,1H3;3-5,11-12H,1-2H3,(H,13,14);1-4H,7H2,(H,9,10);1H2,(H,4,5);;;/q;;;;;;2*+1;-1/p-1
InChIKeyMEKCGTLWYUOQAF-UHFFFAOYSA-M
MW1611.53 g/mol
LogP4.66
Rot. Bonds17

About potassium;sodium;2-chloroacetate;2,4-dihydroxy-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-propan-2-ylbenzenecarbothioamide;2,4-dihydroxy-5-propan-2-ylbenzenecarbodithioic acid;hydride;4-[(4-methylpiperazin-1-yl)methyl]aniline;4-[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol;pyridine-3-carbohydrazide

potassium;sodium;2-chloroacetate;2,4-dihydroxy-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-propan-2-ylbenzenecarbothioamide;2,4-dihydroxy-5-propan-2-ylbenzenecarbodithioic acid;hydride;4-[(4-methylpiperazin-1-yl)methyl]aniline;4-[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol;pyridine-3-carbohydrazide (PubChem CID 158503105) has the molecular formula C80H102ClKN15NaO9S3 and a molecular weight of 1611.53 g/mol. Its IUPAC name is potassium;sodium;2-chloroacetate;2,4-dihydroxy-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-propan-2-ylbenzenecarbothioamide;2,4-dihydroxy-5-propan-2-ylbenzenecarbodithioic acid;hydride;4-[(4-methylpiperazin-1-yl)methyl]aniline;4-[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol;pyridine-3-carbohydrazide.

Molecular Properties

Compound Namepotassium;sodium;2-chloroacetate;2,4-dihydroxy-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-propan-2-ylbenzenecarbothioamide;2,4-dihydroxy-5-propan-2-ylbenzenecarbodithioic acid;hydride;4-[(4-methylpiperazin-1-yl)methyl]aniline;4-[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol;pyridine-3-carbohydrazide
PubChem CID158503105
Molecular FormulaC80H102ClKN15NaO9S3
Molecular Weight1611.53 g/mol
Exact Mass1609.64
IUPAC Namepotassium;sodium;2-chloroacetate;2,4-dihydroxy-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-propan-2-ylbenzenecarbothioamide;2,4-dihydroxy-5-propan-2-ylbenzenecarbodithioic acid;hydride;4-[(4-methylpiperazin-1-yl)methyl]aniline;4-[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol;pyridine-3-carbohydrazide
SMILESCC(C)c1cc(-c2nnc(-c3cccnc3)n2-c2ccc(CN3CCN(C)CC3)cc2)c(O)cc1O.CC(C)c1cc(C(=S)Nc2ccc(CN3CCN(C)CC3)cc2)c(O)cc1O.CC(C)c1cc(C(=S)S)c(O)cc1O.CN1CCN(Cc2ccc(N)cc2)CC1.NNC(=O)c1cccnc1.O=C([O-])CCl.[H-].[K+].[Na+]
InChIInChI=1S/C28H32N6O2.C22H29N3O2S.C12H19N3.C10H12O2S2.C6H7N3O.C2H3ClO2.K.Na.H/c1-19(2)23-15-24(26(36)16-25(23)35)28-31-30-27(21-5-4-10-29-17-21)34(28)22-8-6-20(7-9-22)18-33-13-11-32(3)12-14-33;1-15(2)18-12-19(21(27)13-20(18)26)22(28)23-17-6-4-16(5-7-17)14-25-10-8-24(3)9-11-25;1-14-6-8-15(9-7-14)10-11-2-4-12(13)5-3-11;1-5(2)6-3-7(10(13)14)9(12)4-8(6)11;7-9-6(10)5-2-1-3-8-4-5;3-1-2(4)5;;;/h4-10,15-17,19,35-36H,11-14,18H2,1-3H3;4-7,12-13,15,26-27H,8-11,14H2,1-3H3,(H,23,28);2-5H,6-10,13H2,1H3;3-5,11-12H,1-2H3,(H,13,14);1-4H,7H2,(H,9,10);1H2,(H,4,5);;;/q;;;;;;2*+1;-1/p-1
InChIKeyMEKCGTLWYUOQAF-UHFFFAOYSA-M
XLogP4.66
TPSA330.61 Ų
H-Bond Donors11
H-Bond Acceptors24
Rotatable Bonds17
Heavy Atoms110
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001611.53
LogP ≤ 54.66
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}

Analyze potassium;sodium;2-chloroacetate;2,4-dihydroxy-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-propan-2-ylbenzenecarbothioamide;2,4-dihydroxy-5-propan-2-ylbenzenecarbodithioic acid;hydride;4-[(4-methylpiperazin-1-yl)methyl]aniline;4-[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol;pyridine-3-carbohydrazide with MolForge

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Frequently Asked Questions

What is the IUPAC name of potassium;sodium;2-chloroacetate;2,4-dihydroxy-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-propan-2-ylbenzenecarbothioamide;2,4-dihydroxy-5-propan-2-ylbenzenecarbodithioic acid;hydride;4-[(4-methylpiperazin-1-yl)methyl]aniline;4-[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol;pyridine-3-carbohydrazide?
The IUPAC name of potassium;sodium;2-chloroacetate;2,4-dihydroxy-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-propan-2-ylbenzenecarbothioamide;2,4-dihydroxy-5-propan-2-ylbenzenecarbodithioic acid;hydride;4-[(4-methylpiperazin-1-yl)methyl]aniline;4-[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol;pyridine-3-carbohydrazide (CID 158503105) is potassium;sodium;2-chloroacetate;2,4-dihydroxy-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-propan-2-ylbenzenecarbothioamide;2,4-dihydroxy-5-propan-2-ylbenzenecarbodithioic acid;hydride;4-[(4-methylpiperazin-1-yl)methyl]aniline;4-[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol;pyridine-3-carbohydrazide.
What is the SMILES notation for potassium;sodium;2-chloroacetate;2,4-dihydroxy-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-propan-2-ylbenzenecarbothioamide;2,4-dihydroxy-5-propan-2-ylbenzenecarbodithioic acid;hydride;4-[(4-methylpiperazin-1-yl)methyl]aniline;4-[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol;pyridine-3-carbohydrazide?
The canonical SMILES for potassium;sodium;2-chloroacetate;2,4-dihydroxy-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-propan-2-ylbenzenecarbothioamide;2,4-dihydroxy-5-propan-2-ylbenzenecarbodithioic acid;hydride;4-[(4-methylpiperazin-1-yl)methyl]aniline;4-[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol;pyridine-3-carbohydrazide is CC(C)c1cc(-c2nnc(-c3cccnc3)n2-c2ccc(CN3CCN(C)CC3)cc2)c(O)cc1O.CC(C)c1cc(C(=S)Nc2ccc(CN3CCN(C)CC3)cc2)c(O)cc1O.CC(C)c1cc(C(=S)S)c(O)cc1O.CN1CCN(Cc2ccc(N)cc2)CC1.NNC(=O)c1cccnc1.O=C([O-])CCl.[H-].[K+].[Na+].
What is the InChIKey of potassium;sodium;2-chloroacetate;2,4-dihydroxy-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-propan-2-ylbenzenecarbothioamide;2,4-dihydroxy-5-propan-2-ylbenzenecarbodithioic acid;hydride;4-[(4-methylpiperazin-1-yl)methyl]aniline;4-[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol;pyridine-3-carbohydrazide?
The InChIKey is MEKCGTLWYUOQAF-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H32N6O2.C22H29N3O2S.C12H19N3.C10H12O2S2.C6H7N3O.C2H3ClO2.K.Na.H/c1-19(2)23-15-24(26(36)16-25(23)35)28-31-30-27(21-5-4-10-29-17-21)34(28)22-8-6-20(7-9-22)18-33-13-11-32(3)12-14-33;1-15(2)18-12-19(21(27)13-20(18)26)22(28)23-17-6-4-16(5-7-17)14-25-10-8-24(3)9-11-25;1-14-6-8-15(9-7-14)10-11-2-4-12(13)5-3-11;1-5(2)6-3-7(10(13)14)9(12)4-8(6)11;7-9-6(10)5-2-1-3-8-4-5;3-1-2(4)5;;;/h4-10,15-17,19,35-36H,11-14,18H2,1-3H3;4-7,12-13,15,26-27H,8-11,14H2,1-3H3,(H,23,28);2-5H,6-10,13H2,1H3;3-5,11-12H,1-2H3,(H,13,14);1-4H,7H2,(H,9,10);1H2,(H,4,5);;;/q;;;;;;2*+1;-1/p-1.
What are the key properties of potassium;sodium;2-chloroacetate;2,4-dihydroxy-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-propan-2-ylbenzenecarbothioamide;2,4-dihydroxy-5-propan-2-ylbenzenecarbodithioic acid;hydride;4-[(4-methylpiperazin-1-yl)methyl]aniline;4-[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol;pyridine-3-carbohydrazide?
potassium;sodium;2-chloroacetate;2,4-dihydroxy-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-propan-2-ylbenzenecarbothioamide;2,4-dihydroxy-5-propan-2-ylbenzenecarbodithioic acid;hydride;4-[(4-methylpiperazin-1-yl)methyl]aniline;4-[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol;pyridine-3-carbohydrazide has a molecular weight of 1611.53 g/mol, XLogP of 4.66, 17 rotatable bonds, 11 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;sodium;2-chloroacetate;2,4-dihydroxy-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-propan-2-ylbenzenecarbothioamide;2,4-dihydroxy-5-propan-2-ylbenzenecarbodithioic acid;hydride;4-[(4-methylpiperazin-1-yl)methyl]aniline;4-[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol;pyridine-3-carbohydrazide is sourced from PubChem (CID 158503105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).