2-cyano-N-[(E)-1-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]ethylideneamino]acetamide

C14H13N7O3 — CID 92844081

IUPAC2-cyano-N-[(E)-1-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]ethylideneamino]acetamide
SMILESC/C(=N\NC(=O)CC#N)c1nnn(-c2cccc([N+](=O)[O-])c2)c1C
InChIInChI=1S/C14H13N7O3/c1-9(16-17-13(22)6-7-15)14-10(2)20(19-18-14)11-4-3-5-12(8-11)21(23)24/h3-5,8H,6H2,1-2H3,(H,17,22)/b16-9+
InChIKeyAADQHFXXJUNUQL-CXUHLZMHSA-N
MW327.30 g/mol
LogP1.24
Rot. Bonds5

About 2-cyano-N-[(E)-1-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]ethylideneamino]acetamide

2-cyano-N-[(E)-1-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]ethylideneamino]acetamide (PubChem CID 92844081) has the molecular formula C14H13N7O3 and a molecular weight of 327.30 g/mol. Its IUPAC name is 2-cyano-N-[(E)-1-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]ethylideneamino]acetamide.

Molecular Properties

Compound Name2-cyano-N-[(E)-1-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]ethylideneamino]acetamide
PubChem CID92844081
Molecular FormulaC14H13N7O3
Molecular Weight327.30 g/mol
Exact Mass327.11
IUPAC Name2-cyano-N-[(E)-1-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]ethylideneamino]acetamide
SMILESC/C(=N\NC(=O)CC#N)c1nnn(-c2cccc([N+](=O)[O-])c2)c1C
InChIInChI=1S/C14H13N7O3/c1-9(16-17-13(22)6-7-15)14-10(2)20(19-18-14)11-4-3-5-12(8-11)21(23)24/h3-5,8H,6H2,1-2H3,(H,17,22)/b16-9+
InChIKeyAADQHFXXJUNUQL-CXUHLZMHSA-N
XLogP1.24
TPSA139.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.30
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-1-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]ethylideneamino]-3-nitrobenzamide
CID 92844358
4-tert-butyl-N-[1-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]ethylideneamino]benzamide
CID 3683852
2-chloro-N-[(E)-1-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]ethylideneamino]-4-nitrobenzamide
CID 92844445
N,N-diethyl-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 134002140
N-[2-(tert-butylamino)-2-oxoethyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 31842880
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1-[5-methyl-1-(4-nitrophenyl)triazol-4-yl]ethylideneamino]-5-(3-nitrophenyl)triazole-4-carboxamide
CID 6069013
5-methyl-N-(4-methylphenyl)-1-(3-nitrophenyl)triazole-4-carboxamide
CID 31757635
N-[(4-fluorophenyl)methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 31758219
5-methyl-1-(3-nitrophenyl)-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]triazole-4-carboxamide
CID 112827241
N,N-bis(2-methoxyethyl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 55523547
N-(2-amino-2-ethylbutyl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide;hydrochloride
CID 119642537
N-[2-(4-fluorophenyl)ethyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 31758167

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[(E)-1-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]ethylideneamino]acetamide?
The IUPAC name of 2-cyano-N-[(E)-1-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]ethylideneamino]acetamide (CID 92844081) is 2-cyano-N-[(E)-1-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]ethylideneamino]acetamide.
What is the SMILES notation for 2-cyano-N-[(E)-1-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]ethylideneamino]acetamide?
The canonical SMILES for 2-cyano-N-[(E)-1-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]ethylideneamino]acetamide is C/C(=N\NC(=O)CC#N)c1nnn(-c2cccc([N+](=O)[O-])c2)c1C.
What is the InChIKey of 2-cyano-N-[(E)-1-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]ethylideneamino]acetamide?
The InChIKey is AADQHFXXJUNUQL-CXUHLZMHSA-N. The full InChI is InChI=1S/C14H13N7O3/c1-9(16-17-13(22)6-7-15)14-10(2)20(19-18-14)11-4-3-5-12(8-11)21(23)24/h3-5,8H,6H2,1-2H3,(H,17,22)/b16-9+.
What are the key properties of 2-cyano-N-[(E)-1-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]ethylideneamino]acetamide?
2-cyano-N-[(E)-1-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]ethylideneamino]acetamide has a molecular weight of 327.30 g/mol, XLogP of 1.24, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[(E)-1-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]ethylideneamino]acetamide is sourced from PubChem (CID 92844081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).