2-[[1-(4-nitrophenyl)-5-phenyl-1,2,4-triazole-3-carbonyl]amino]acetic acid

C17H13N5O5 — CID 155927443

IUPAC2-[[1-(4-nitrophenyl)-5-phenyl-1,2,4-triazole-3-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1nc(-c2ccccc2)n(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C17H13N5O5/c23-14(24)10-18-17(25)15-19-16(11-4-2-1-3-5-11)21(20-15)12-6-8-13(9-7-12)22(26)27/h1-9H,10H2,(H,18,25)(H,23,24)
InChIKeyDYISJKDLMAKSAS-UHFFFAOYSA-N
MW367.32 g/mol
LogP1.66
Rot. Bonds6

About 2-[[1-(4-nitrophenyl)-5-phenyl-1,2,4-triazole-3-carbonyl]amino]acetic acid

2-[[1-(4-nitrophenyl)-5-phenyl-1,2,4-triazole-3-carbonyl]amino]acetic acid (PubChem CID 155927443) has the molecular formula C17H13N5O5 and a molecular weight of 367.32 g/mol. Its IUPAC name is 2-[[1-(4-nitrophenyl)-5-phenyl-1,2,4-triazole-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[1-(4-nitrophenyl)-5-phenyl-1,2,4-triazole-3-carbonyl]amino]acetic acid
PubChem CID155927443
Molecular FormulaC17H13N5O5
Molecular Weight367.32 g/mol
Exact Mass367.09
IUPAC Name2-[[1-(4-nitrophenyl)-5-phenyl-1,2,4-triazole-3-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1nc(-c2ccccc2)n(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C17H13N5O5/c23-14(24)10-18-17(25)15-19-16(11-4-2-1-3-5-11)21(20-15)12-6-8-13(9-7-12)22(26)27/h1-9H,10H2,(H,18,25)(H,23,24)
InChIKeyDYISJKDLMAKSAS-UHFFFAOYSA-N
XLogP1.66
TPSA140.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.32
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1,5-diphenyl-1,2,4-triazole-3-carbohydrazide
CID 2451355
3-acetyl-1-(4-nitrophenyl)-5-phenyl-1,2,4-triazin-6-one
CID 541184
2-[[5-(2-methoxyphenyl)-1-phenyl-1,2,4-triazole-3-carbonyl]amino]acetic acid
CID 170715877
N-(2-hydroxy-2-phenylethyl)-1,5-diphenyl-1,2,4-triazole-3-carboxamide
CID 112771643
N-(4-methylphenyl)-1-(4-nitrophenyl)-3-phenylpyrazole-5-carboxamide
CID 42758287
(3S)-3-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)amino]-3-phenylpropanoic acid
CID 71240288
5-methyl-N-(4-nitrophenyl)-1,3-diphenylpyrazole-4-carboxamide
CID 19473299
1-(3-methylphenyl)-5-(4-nitrophenyl)-1,2,4-triazole-3-carboxamide
CID 13292324
2-methyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]quinoline-4-carboxamide
CID 55507906
[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]-phenylmethanone
CID 10734536
ethyl 4-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)amino]butanoate
CID 37258916
N-(1H-benzimidazol-2-ylmethyl)-1,5-diphenyl-1,2,4-triazole-3-carboxamide
CID 112791039

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-nitrophenyl)-5-phenyl-1,2,4-triazole-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[1-(4-nitrophenyl)-5-phenyl-1,2,4-triazole-3-carbonyl]amino]acetic acid (CID 155927443) is 2-[[1-(4-nitrophenyl)-5-phenyl-1,2,4-triazole-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[1-(4-nitrophenyl)-5-phenyl-1,2,4-triazole-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[1-(4-nitrophenyl)-5-phenyl-1,2,4-triazole-3-carbonyl]amino]acetic acid is O=C(O)CNC(=O)c1nc(-c2ccccc2)n(-c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of 2-[[1-(4-nitrophenyl)-5-phenyl-1,2,4-triazole-3-carbonyl]amino]acetic acid?
The InChIKey is DYISJKDLMAKSAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5O5/c23-14(24)10-18-17(25)15-19-16(11-4-2-1-3-5-11)21(20-15)12-6-8-13(9-7-12)22(26)27/h1-9H,10H2,(H,18,25)(H,23,24).
What are the key properties of 2-[[1-(4-nitrophenyl)-5-phenyl-1,2,4-triazole-3-carbonyl]amino]acetic acid?
2-[[1-(4-nitrophenyl)-5-phenyl-1,2,4-triazole-3-carbonyl]amino]acetic acid has a molecular weight of 367.32 g/mol, XLogP of 1.66, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-nitrophenyl)-5-phenyl-1,2,4-triazole-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 155927443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).