N-[(Z)-(5-cyano-1,2-dimethylpyrrol-3-yl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide

C19H19N7OS — CID 9239996

IUPACN-[(Z)-(5-cyano-1,2-dimethylpyrrol-3-yl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
SMILESCc1c(/C=N\NC(=O)c2ccc(CSc3nncn3C)cc2)cc(C#N)n1C
InChIInChI=1S/C19H19N7OS/c1-13-16(8-17(9-20)26(13)3)10-21-23-18(27)15-6-4-14(5-7-15)11-28-19-24-22-12-25(19)2/h4-8,10,12H,11H2,1-3H3,(H,23,27)/b21-10-
InChIKeyKGFJTUHQVUHBBT-FBHDLOMBSA-N
MW393.48 g/mol
LogP2.39
Rot. Bonds6

About N-[(Z)-(5-cyano-1,2-dimethylpyrrol-3-yl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide

N-[(Z)-(5-cyano-1,2-dimethylpyrrol-3-yl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide (PubChem CID 9239996) has the molecular formula C19H19N7OS and a molecular weight of 393.48 g/mol. Its IUPAC name is N-[(Z)-(5-cyano-1,2-dimethylpyrrol-3-yl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide.

Molecular Properties

Compound NameN-[(Z)-(5-cyano-1,2-dimethylpyrrol-3-yl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
PubChem CID9239996
Molecular FormulaC19H19N7OS
Molecular Weight393.48 g/mol
Exact Mass393.14
IUPAC NameN-[(Z)-(5-cyano-1,2-dimethylpyrrol-3-yl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
SMILESCc1c(/C=N\NC(=O)c2ccc(CSc3nncn3C)cc2)cc(C#N)n1C
InChIInChI=1S/C19H19N7OS/c1-13-16(8-17(9-20)26(13)3)10-21-23-18(27)15-6-4-14(5-7-15)11-28-19-24-22-12-25(19)2/h4-8,10,12H,11H2,1-3H3,(H,23,27)/b21-10-
InChIKeyKGFJTUHQVUHBBT-FBHDLOMBSA-N
XLogP2.39
TPSA100.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(E)-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 42991368
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N-[(Z)-(5-cyano-1,2-dimethylpyrrol-3-yl)methylideneamino]-4-nitrobenzamide
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N-[(Z)-(4-ethoxyphenyl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
CID 7991656
N-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
CID 42991364
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CID 9239934
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4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[(Z)-1-phenylpropylideneamino]benzamide
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4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[(Z)-1-(4-propan-2-ylphenyl)ethylideneamino]benzamide
CID 9239679
N-[(Z)-[4-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
CID 92535737

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(5-cyano-1,2-dimethylpyrrol-3-yl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide?
The IUPAC name of N-[(Z)-(5-cyano-1,2-dimethylpyrrol-3-yl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide (CID 9239996) is N-[(Z)-(5-cyano-1,2-dimethylpyrrol-3-yl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide.
What is the SMILES notation for N-[(Z)-(5-cyano-1,2-dimethylpyrrol-3-yl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide?
The canonical SMILES for N-[(Z)-(5-cyano-1,2-dimethylpyrrol-3-yl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide is Cc1c(/C=N\NC(=O)c2ccc(CSc3nncn3C)cc2)cc(C#N)n1C.
What is the InChIKey of N-[(Z)-(5-cyano-1,2-dimethylpyrrol-3-yl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide?
The InChIKey is KGFJTUHQVUHBBT-FBHDLOMBSA-N. The full InChI is InChI=1S/C19H19N7OS/c1-13-16(8-17(9-20)26(13)3)10-21-23-18(27)15-6-4-14(5-7-15)11-28-19-24-22-12-25(19)2/h4-8,10,12H,11H2,1-3H3,(H,23,27)/b21-10-.
What are the key properties of N-[(Z)-(5-cyano-1,2-dimethylpyrrol-3-yl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide?
N-[(Z)-(5-cyano-1,2-dimethylpyrrol-3-yl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide has a molecular weight of 393.48 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(5-cyano-1,2-dimethylpyrrol-3-yl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide is sourced from PubChem (CID 9239996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).