1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[(E)-4-[4-(dimethylamino)phenyl]but-3-en-2-ylidene]amino]-5-(phenylsulfanylmethyl)triazole-4-carboxamide

C24H25N9O2S — CID 6370606

IUPAC1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[(E)-4-[4-(dimethylamino)phenyl]but-3-en-2-ylidene]amino]-5-(phenylsulfanylmethyl)triazole-4-carboxamide
SMILESCC(/C=C/c1ccc(N(C)C)cc1)=N/NC(=O)c1nnn(-c2nonc2N)c1CSc1ccccc1
InChIInChI=1S/C24H25N9O2S/c1-16(9-10-17-11-13-18(14-12-17)32(2)3)26-28-24(34)21-20(15-36-19-7-5-4-6-8-19)33(31-27-21)23-22(25)29-35-30-23/h4-14H,15H2,1-3H3,(H2,25,29)(H,28,34)/b10-9+,26-16-
InChIKeyDXCDENOQDOMOBZ-NHCWNVEMSA-N
MW503.59 g/mol
LogP3.41
Rot. Bonds9

About 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[(E)-4-[4-(dimethylamino)phenyl]but-3-en-2-ylidene]amino]-5-(phenylsulfanylmethyl)triazole-4-carboxamide

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[(E)-4-[4-(dimethylamino)phenyl]but-3-en-2-ylidene]amino]-5-(phenylsulfanylmethyl)triazole-4-carboxamide (PubChem CID 6370606) has the molecular formula C24H25N9O2S and a molecular weight of 503.59 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[(E)-4-[4-(dimethylamino)phenyl]but-3-en-2-ylidene]amino]-5-(phenylsulfanylmethyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[(E)-4-[4-(dimethylamino)phenyl]but-3-en-2-ylidene]amino]-5-(phenylsulfanylmethyl)triazole-4-carboxamide
PubChem CID6370606
Molecular FormulaC24H25N9O2S
Molecular Weight503.59 g/mol
Exact Mass503.19
IUPAC Name1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[(E)-4-[4-(dimethylamino)phenyl]but-3-en-2-ylidene]amino]-5-(phenylsulfanylmethyl)triazole-4-carboxamide
SMILESCC(/C=C/c1ccc(N(C)C)cc1)=N/NC(=O)c1nnn(-c2nonc2N)c1CSc1ccccc1
InChIInChI=1S/C24H25N9O2S/c1-16(9-10-17-11-13-18(14-12-17)32(2)3)26-28-24(34)21-20(15-36-19-7-5-4-6-8-19)33(31-27-21)23-22(25)29-35-30-23/h4-14H,15H2,1-3H3,(H2,25,29)(H,28,34)/b10-9+,26-16-
InChIKeyDXCDENOQDOMOBZ-NHCWNVEMSA-N
XLogP3.41
TPSA140.35 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.59
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-5-(phenylsulfanylmethyl)triazole-4-carboxamide
CID 135484321
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[4-(diethylamino)phenyl]methylideneamino]-5-(phenylsulfanylmethyl)triazole-4-carboxamide
CID 6054695
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]triazole-4-carboxamide
CID 6368401
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(cinnamylideneamino)-5-(phenylsulfanylmethyl)triazole-4-carboxamide
CID 5113482
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(4-bromophenyl)methylideneamino]-5-(phenylsulfanylmethyl)triazole-4-carboxamide
CID 6879179
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(phenylsulfanylmethyl)-N-[(E)-thiophen-3-ylmethylideneamino]triazole-4-carboxamide
CID 6889641
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-5-[(4-methylphenyl)sulfanylmethyl]triazole-4-carboxamide
CID 6891269
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-N-[(Z)-4-phenylbutan-2-ylideneamino]triazole-4-carboxamide
CID 6391047
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(naphthalen-1-ylmethylideneamino)-5-(phenylsulfanylmethyl)triazole-4-carboxamide
CID 2043514
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-5-[(4-methylphenyl)sulfanylmethyl]triazole-4-carboxamide
CID 135484251
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-5-(phenylsulfanylmethyl)triazole-4-carboxamide
CID 136815839
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]-5-(phenylsulfanylmethyl)triazole-4-carboxamide
CID 136820420

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[(E)-4-[4-(dimethylamino)phenyl]but-3-en-2-ylidene]amino]-5-(phenylsulfanylmethyl)triazole-4-carboxamide?
The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[(E)-4-[4-(dimethylamino)phenyl]but-3-en-2-ylidene]amino]-5-(phenylsulfanylmethyl)triazole-4-carboxamide (CID 6370606) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[(E)-4-[4-(dimethylamino)phenyl]but-3-en-2-ylidene]amino]-5-(phenylsulfanylmethyl)triazole-4-carboxamide.
What is the SMILES notation for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[(E)-4-[4-(dimethylamino)phenyl]but-3-en-2-ylidene]amino]-5-(phenylsulfanylmethyl)triazole-4-carboxamide?
The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[(E)-4-[4-(dimethylamino)phenyl]but-3-en-2-ylidene]amino]-5-(phenylsulfanylmethyl)triazole-4-carboxamide is CC(/C=C/c1ccc(N(C)C)cc1)=N/NC(=O)c1nnn(-c2nonc2N)c1CSc1ccccc1.
What is the InChIKey of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[(E)-4-[4-(dimethylamino)phenyl]but-3-en-2-ylidene]amino]-5-(phenylsulfanylmethyl)triazole-4-carboxamide?
The InChIKey is DXCDENOQDOMOBZ-NHCWNVEMSA-N. The full InChI is InChI=1S/C24H25N9O2S/c1-16(9-10-17-11-13-18(14-12-17)32(2)3)26-28-24(34)21-20(15-36-19-7-5-4-6-8-19)33(31-27-21)23-22(25)29-35-30-23/h4-14H,15H2,1-3H3,(H2,25,29)(H,28,34)/b10-9+,26-16-.
What are the key properties of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[(E)-4-[4-(dimethylamino)phenyl]but-3-en-2-ylidene]amino]-5-(phenylsulfanylmethyl)triazole-4-carboxamide?
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[(E)-4-[4-(dimethylamino)phenyl]but-3-en-2-ylidene]amino]-5-(phenylsulfanylmethyl)triazole-4-carboxamide has a molecular weight of 503.59 g/mol, XLogP of 3.41, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[(E)-4-[4-(dimethylamino)phenyl]but-3-en-2-ylidene]amino]-5-(phenylsulfanylmethyl)triazole-4-carboxamide is sourced from PubChem (CID 6370606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).