N-(4-chlorophenyl)-5-methyl-1-(4-nitrophenyl)-1,2,4-triazole-3-carboxamide

C16H12ClN5O3 — CID 3725365

IUPACN-(4-chlorophenyl)-5-methyl-1-(4-nitrophenyl)-1,2,4-triazole-3-carboxamide
SMILESCc1nc(C(=O)Nc2ccc(Cl)cc2)nn1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H12ClN5O3/c1-10-18-15(16(23)19-12-4-2-11(17)3-5-12)20-21(10)13-6-8-14(9-7-13)22(24)25/h2-9H,1H3,(H,19,23)
InChIKeyYYWBXSRZYSQGCT-UHFFFAOYSA-N
MW357.76 g/mol
LogP3.39
Rot. Bonds4

About N-(4-chlorophenyl)-5-methyl-1-(4-nitrophenyl)-1,2,4-triazole-3-carboxamide

N-(4-chlorophenyl)-5-methyl-1-(4-nitrophenyl)-1,2,4-triazole-3-carboxamide (PubChem CID 3725365) has the molecular formula C16H12ClN5O3 and a molecular weight of 357.76 g/mol. Its IUPAC name is N-(4-chlorophenyl)-5-methyl-1-(4-nitrophenyl)-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-5-methyl-1-(4-nitrophenyl)-1,2,4-triazole-3-carboxamide
PubChem CID3725365
Molecular FormulaC16H12ClN5O3
Molecular Weight357.76 g/mol
Exact Mass357.06
IUPAC NameN-(4-chlorophenyl)-5-methyl-1-(4-nitrophenyl)-1,2,4-triazole-3-carboxamide
SMILESCc1nc(C(=O)Nc2ccc(Cl)cc2)nn1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H12ClN5O3/c1-10-18-15(16(23)19-12-4-2-11(17)3-5-12)20-21(10)13-6-8-14(9-7-13)22(24)25/h2-9H,1H3,(H,19,23)
InChIKeyYYWBXSRZYSQGCT-UHFFFAOYSA-N
XLogP3.39
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.76
LogP ≤ 53.39
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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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-5-methyl-1-(4-nitrophenyl)-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-5-methyl-1-(4-nitrophenyl)-1,2,4-triazole-3-carboxamide (CID 3725365) is N-(4-chlorophenyl)-5-methyl-1-(4-nitrophenyl)-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-5-methyl-1-(4-nitrophenyl)-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-5-methyl-1-(4-nitrophenyl)-1,2,4-triazole-3-carboxamide is Cc1nc(C(=O)Nc2ccc(Cl)cc2)nn1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-(4-chlorophenyl)-5-methyl-1-(4-nitrophenyl)-1,2,4-triazole-3-carboxamide?
The InChIKey is YYWBXSRZYSQGCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN5O3/c1-10-18-15(16(23)19-12-4-2-11(17)3-5-12)20-21(10)13-6-8-14(9-7-13)22(24)25/h2-9H,1H3,(H,19,23).
What are the key properties of N-(4-chlorophenyl)-5-methyl-1-(4-nitrophenyl)-1,2,4-triazole-3-carboxamide?
N-(4-chlorophenyl)-5-methyl-1-(4-nitrophenyl)-1,2,4-triazole-3-carboxamide has a molecular weight of 357.76 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-5-methyl-1-(4-nitrophenyl)-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 3725365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).