1-(4-chloroanilino)-5-methyl-N-[(E)-pyridin-4-ylmethylideneamino]triazole-4-carboxamide

C16H14ClN7O — CID 44574616

IUPAC1-(4-chloroanilino)-5-methyl-N-[(E)-pyridin-4-ylmethylideneamino]triazole-4-carboxamide
SMILESCc1c(C(=O)N/N=C/c2ccncc2)nnn1Nc1ccc(Cl)cc1
InChIInChI=1S/C16H14ClN7O/c1-11-15(16(25)21-19-10-12-6-8-18-9-7-12)20-23-24(11)22-14-4-2-13(17)3-5-14/h2-10,22H,1H3,(H,21,25)/b19-10+
InChIKeyJATWDGKRUSFTRS-VXLYETTFSA-N
MW355.79 g/mol
LogP2.27
Rot. Bonds5

About 1-(4-chloroanilino)-5-methyl-N-[(E)-pyridin-4-ylmethylideneamino]triazole-4-carboxamide

1-(4-chloroanilino)-5-methyl-N-[(E)-pyridin-4-ylmethylideneamino]triazole-4-carboxamide (PubChem CID 44574616) has the molecular formula C16H14ClN7O and a molecular weight of 355.79 g/mol. Its IUPAC name is 1-(4-chloroanilino)-5-methyl-N-[(E)-pyridin-4-ylmethylideneamino]triazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-chloroanilino)-5-methyl-N-[(E)-pyridin-4-ylmethylideneamino]triazole-4-carboxamide
PubChem CID44574616
Molecular FormulaC16H14ClN7O
Molecular Weight355.79 g/mol
Exact Mass355.09
IUPAC Name1-(4-chloroanilino)-5-methyl-N-[(E)-pyridin-4-ylmethylideneamino]triazole-4-carboxamide
SMILESCc1c(C(=O)N/N=C/c2ccncc2)nnn1Nc1ccc(Cl)cc1
InChIInChI=1S/C16H14ClN7O/c1-11-15(16(25)21-19-10-12-6-8-18-9-7-12)20-23-24(11)22-14-4-2-13(17)3-5-14/h2-10,22H,1H3,(H,21,25)/b19-10+
InChIKeyJATWDGKRUSFTRS-VXLYETTFSA-N
XLogP2.27
TPSA97.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.79
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloroanilino)-5-methyl-N-[(E)-pyridin-4-ylmethylideneamino]triazole-4-carboxamide?
The IUPAC name of 1-(4-chloroanilino)-5-methyl-N-[(E)-pyridin-4-ylmethylideneamino]triazole-4-carboxamide (CID 44574616) is 1-(4-chloroanilino)-5-methyl-N-[(E)-pyridin-4-ylmethylideneamino]triazole-4-carboxamide.
What is the SMILES notation for 1-(4-chloroanilino)-5-methyl-N-[(E)-pyridin-4-ylmethylideneamino]triazole-4-carboxamide?
The canonical SMILES for 1-(4-chloroanilino)-5-methyl-N-[(E)-pyridin-4-ylmethylideneamino]triazole-4-carboxamide is Cc1c(C(=O)N/N=C/c2ccncc2)nnn1Nc1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chloroanilino)-5-methyl-N-[(E)-pyridin-4-ylmethylideneamino]triazole-4-carboxamide?
The InChIKey is JATWDGKRUSFTRS-VXLYETTFSA-N. The full InChI is InChI=1S/C16H14ClN7O/c1-11-15(16(25)21-19-10-12-6-8-18-9-7-12)20-23-24(11)22-14-4-2-13(17)3-5-14/h2-10,22H,1H3,(H,21,25)/b19-10+.
What are the key properties of 1-(4-chloroanilino)-5-methyl-N-[(E)-pyridin-4-ylmethylideneamino]triazole-4-carboxamide?
1-(4-chloroanilino)-5-methyl-N-[(E)-pyridin-4-ylmethylideneamino]triazole-4-carboxamide has a molecular weight of 355.79 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloroanilino)-5-methyl-N-[(E)-pyridin-4-ylmethylideneamino]triazole-4-carboxamide is sourced from PubChem (CID 44574616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).