3-[[4-[6-tert-butyl-7-[4-(diethylamino)-2-(trifluoromethyl)phenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]carbamoyl]benzenesulfonic acid

C32H32F3N7O4S — CID 58776874

IUPAC3-[[4-[6-tert-butyl-7-[4-(diethylamino)-2-(trifluoromethyl)phenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]carbamoyl]benzenesulfonic acid
SMILESCCN(CC)c1ccc(/N=C2/C(C(C)(C)C)=Nn3nc(-c4ccc(NC(=O)c5cccc(S(=O)(=O)O)c5)cc4)nc32)c(C(F)(F)F)c1
InChIInChI=1S/C32H32F3N7O4S/c1-6-41(7-2)22-15-16-25(24(18-22)32(33,34)35)37-26-27(31(3,4)5)39-42-29(26)38-28(40-42)19-11-13-21(14-12-19)36-30(43)20-9-8-10-23(17-20)47(44,45)46/h8-18H,6-7H2,1-5H3,(H,36,43)(H,44,45,46)/b37-26-
InChIKeyDYURSTXRBCGMPH-UOZKZNBHSA-N
MW667.71 g/mol
LogP6.69
Rot. Bonds8

About 3-[[4-[6-tert-butyl-7-[4-(diethylamino)-2-(trifluoromethyl)phenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]carbamoyl]benzenesulfonic acid

3-[[4-[6-tert-butyl-7-[4-(diethylamino)-2-(trifluoromethyl)phenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]carbamoyl]benzenesulfonic acid (PubChem CID 58776874) has the molecular formula C32H32F3N7O4S and a molecular weight of 667.71 g/mol. Its IUPAC name is 3-[[4-[6-tert-butyl-7-[4-(diethylamino)-2-(trifluoromethyl)phenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]carbamoyl]benzenesulfonic acid.

Molecular Properties

Compound Name3-[[4-[6-tert-butyl-7-[4-(diethylamino)-2-(trifluoromethyl)phenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]carbamoyl]benzenesulfonic acid
PubChem CID58776874
Molecular FormulaC32H32F3N7O4S
Molecular Weight667.71 g/mol
Exact Mass667.22
IUPAC Name3-[[4-[6-tert-butyl-7-[4-(diethylamino)-2-(trifluoromethyl)phenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]carbamoyl]benzenesulfonic acid
SMILESCCN(CC)c1ccc(/N=C2/C(C(C)(C)C)=Nn3nc(-c4ccc(NC(=O)c5cccc(S(=O)(=O)O)c5)cc4)nc32)c(C(F)(F)F)c1
InChIInChI=1S/C32H32F3N7O4S/c1-6-41(7-2)22-15-16-25(24(18-22)32(33,34)35)37-26-27(31(3,4)5)39-42-29(26)38-28(40-42)19-11-13-21(14-12-19)36-30(43)20-9-8-10-23(17-20)47(44,45)46/h8-18H,6-7H2,1-5H3,(H,36,43)(H,44,45,46)/b37-26-
InChIKeyDYURSTXRBCGMPH-UOZKZNBHSA-N
XLogP6.69
TPSA142.14 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.71
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-[[4-[6-tert-butyl-7-[4-(diethylamino)phenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]carbamoyl]benzenesulfonic acid
CID 58776973
sodium 3-[[4-[6-tert-butyl-7-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]carbamoyl]benzenesulfonate
CID 58776963
disodium;5-[[4-[6-tert-butyl-7-[2-chloro-4-(diethylamino)phenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]carbamoyl]benzene-1,3-disulfonate
CID 58777003
6-tert-butyl-7-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-2-[4-(sulfinatoamino)phenyl]pyrazolo[1,5-b][1,2,4]triazole
CID 71197480
N-[4-(diethylamino)phenyl]-3-iodobenzamide
CID 2665797
N-[4-(diethylamino)phenyl]-3-morpholin-4-ylsulfonylbenzamide
CID 2665791
N-[4-(diethylamino)phenyl]-3-methylbenzamide
CID 835431
[2-[4-[7-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-6-methylpyrazolo[1,5-b][1,2,4]triazol-2-yl]anilino]-2-oxoethyl] 2-hexyldecanoate
CID 59705946
N-[4-(diethylamino)phenyl]-3-(dimethylamino)benzamide
CID 8761945
N-[4-(diethylamino)phenyl]-3-(tetrazol-1-yl)benzamide
CID 22110521
N-[4-(diethylamino)phenyl]-3-methoxy-4-[3-(trifluoromethyl)-2-pyridinyl]benzamide
CID 59673724
3-(diethylsulfamoyl)-N-(4-ethylphenyl)benzamide
CID 2684396

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[6-tert-butyl-7-[4-(diethylamino)-2-(trifluoromethyl)phenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]carbamoyl]benzenesulfonic acid?
The IUPAC name of 3-[[4-[6-tert-butyl-7-[4-(diethylamino)-2-(trifluoromethyl)phenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]carbamoyl]benzenesulfonic acid (CID 58776874) is 3-[[4-[6-tert-butyl-7-[4-(diethylamino)-2-(trifluoromethyl)phenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]carbamoyl]benzenesulfonic acid.
What is the SMILES notation for 3-[[4-[6-tert-butyl-7-[4-(diethylamino)-2-(trifluoromethyl)phenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]carbamoyl]benzenesulfonic acid?
The canonical SMILES for 3-[[4-[6-tert-butyl-7-[4-(diethylamino)-2-(trifluoromethyl)phenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]carbamoyl]benzenesulfonic acid is CCN(CC)c1ccc(/N=C2/C(C(C)(C)C)=Nn3nc(-c4ccc(NC(=O)c5cccc(S(=O)(=O)O)c5)cc4)nc32)c(C(F)(F)F)c1.
What is the InChIKey of 3-[[4-[6-tert-butyl-7-[4-(diethylamino)-2-(trifluoromethyl)phenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]carbamoyl]benzenesulfonic acid?
The InChIKey is DYURSTXRBCGMPH-UOZKZNBHSA-N. The full InChI is InChI=1S/C32H32F3N7O4S/c1-6-41(7-2)22-15-16-25(24(18-22)32(33,34)35)37-26-27(31(3,4)5)39-42-29(26)38-28(40-42)19-11-13-21(14-12-19)36-30(43)20-9-8-10-23(17-20)47(44,45)46/h8-18H,6-7H2,1-5H3,(H,36,43)(H,44,45,46)/b37-26-.
What are the key properties of 3-[[4-[6-tert-butyl-7-[4-(diethylamino)-2-(trifluoromethyl)phenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]carbamoyl]benzenesulfonic acid?
3-[[4-[6-tert-butyl-7-[4-(diethylamino)-2-(trifluoromethyl)phenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]carbamoyl]benzenesulfonic acid has a molecular weight of 667.71 g/mol, XLogP of 6.69, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[6-tert-butyl-7-[4-(diethylamino)-2-(trifluoromethyl)phenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]carbamoyl]benzenesulfonic acid is sourced from PubChem (CID 58776874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).