1-(3-methylphenyl)-5-(4-nitrophenyl)-1,2,4-triazole-3-carboxamide

C16H13N5O3 — CID 13292324

IUPAC1-(3-methylphenyl)-5-(4-nitrophenyl)-1,2,4-triazole-3-carboxamide
SMILESCc1cccc(-n2nc(C(N)=O)nc2-c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C16H13N5O3/c1-10-3-2-4-13(9-10)20-16(18-15(19-20)14(17)22)11-5-7-12(8-6-11)21(23)24/h2-9H,1H3,(H2,17,22)
InChIKeyBOCBIQAHGDZLMY-UHFFFAOYSA-N
MW323.31 g/mol
LogP2.25
Rot. Bonds4

About 1-(3-methylphenyl)-5-(4-nitrophenyl)-1,2,4-triazole-3-carboxamide

1-(3-methylphenyl)-5-(4-nitrophenyl)-1,2,4-triazole-3-carboxamide (PubChem CID 13292324) has the molecular formula C16H13N5O3 and a molecular weight of 323.31 g/mol. Its IUPAC name is 1-(3-methylphenyl)-5-(4-nitrophenyl)-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-(3-methylphenyl)-5-(4-nitrophenyl)-1,2,4-triazole-3-carboxamide
PubChem CID13292324
Molecular FormulaC16H13N5O3
Molecular Weight323.31 g/mol
Exact Mass323.10
IUPAC Name1-(3-methylphenyl)-5-(4-nitrophenyl)-1,2,4-triazole-3-carboxamide
SMILESCc1cccc(-n2nc(C(N)=O)nc2-c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C16H13N5O3/c1-10-3-2-4-13(9-10)20-16(18-15(19-20)14(17)22)11-5-7-12(8-6-11)21(23)24/h2-9H,1H3,(H2,17,22)
InChIKeyBOCBIQAHGDZLMY-UHFFFAOYSA-N
XLogP2.25
TPSA116.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-bis(3-methylphenyl)-1,2,4-triazole-3-carboxamide
CID 13292301
1-[3-(aminomethyl)phenyl]-5-phenyl-1,2,4-triazole-3-carboxamide
CID 151923976
1-(2,4-dimethylphenyl)-5-phenyl-1,2,4-triazole-3-carboxamide
CID 13132138
N-(2-fluorophenyl)-1-(3-methylphenyl)-3-(4-nitrophenyl)pyrazole-5-carboxamide
CID 3271382
2-[[1-(4-nitrophenyl)-5-phenyl-1,2,4-triazole-3-carbonyl]amino]acetic acid
CID 155927443
1-(3-methylphenyl)-5-phenyl-N-propyl-1,2,4-triazole-3-carboxamide
CID 50745472
[4-(3-methylphenyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 25398177
3-iodo-1-(3-methylphenyl)-6-nitroindazole
CID 155713780
1-(3-methylphenyl)-N-(2-methylpropyl)-5-phenyl-1,2,4-triazole-3-carboxamide
CID 42692739
5-(furan-2-yl)-1-(3-methylphenyl)-N-(4-methylphenyl)-1,2,4-triazole-3-carboxamide
CID 42880997
1-(3-methylphenyl)-5-phenyl-N-(4-propan-2-ylphenyl)-1,2,4-triazole-3-carboxamide
CID 42692774
5-phenyl-1-[3-(3,3,3-trifluoropropyl)phenyl]-1,2,4-triazole-3-carboxamide
CID 13345765

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-5-(4-nitrophenyl)-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-(3-methylphenyl)-5-(4-nitrophenyl)-1,2,4-triazole-3-carboxamide (CID 13292324) is 1-(3-methylphenyl)-5-(4-nitrophenyl)-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-(3-methylphenyl)-5-(4-nitrophenyl)-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-(3-methylphenyl)-5-(4-nitrophenyl)-1,2,4-triazole-3-carboxamide is Cc1cccc(-n2nc(C(N)=O)nc2-c2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of 1-(3-methylphenyl)-5-(4-nitrophenyl)-1,2,4-triazole-3-carboxamide?
The InChIKey is BOCBIQAHGDZLMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O3/c1-10-3-2-4-13(9-10)20-16(18-15(19-20)14(17)22)11-5-7-12(8-6-11)21(23)24/h2-9H,1H3,(H2,17,22).
What are the key properties of 1-(3-methylphenyl)-5-(4-nitrophenyl)-1,2,4-triazole-3-carboxamide?
1-(3-methylphenyl)-5-(4-nitrophenyl)-1,2,4-triazole-3-carboxamide has a molecular weight of 323.31 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-5-(4-nitrophenyl)-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 13292324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).