N-(4-chloro-2-iodophenyl)-5-methyl-1H-1,2,4-triazole-3-carboxamide

C10H8ClIN4O — CID 107629560

IUPACN-(4-chloro-2-iodophenyl)-5-methyl-1H-1,2,4-triazole-3-carboxamide
SMILESCc1nc(C(=O)Nc2ccc(Cl)cc2I)n[nH]1
InChIInChI=1S/C10H8ClIN4O/c1-5-13-9(16-15-5)10(17)14-8-3-2-6(11)4-7(8)12/h2-4H,1H3,(H,14,17)(H,13,15,16)
InChIKeyXYPHRVBOMSWLJN-UHFFFAOYSA-N
MW362.56 g/mol
LogP2.62
Rot. Bonds2

About N-(4-chloro-2-iodophenyl)-5-methyl-1H-1,2,4-triazole-3-carboxamide

N-(4-chloro-2-iodophenyl)-5-methyl-1H-1,2,4-triazole-3-carboxamide (PubChem CID 107629560) has the molecular formula C10H8ClIN4O and a molecular weight of 362.56 g/mol. Its IUPAC name is N-(4-chloro-2-iodophenyl)-5-methyl-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-(4-chloro-2-iodophenyl)-5-methyl-1H-1,2,4-triazole-3-carboxamide
PubChem CID107629560
Molecular FormulaC10H8ClIN4O
Molecular Weight362.56 g/mol
Exact Mass361.94
IUPAC NameN-(4-chloro-2-iodophenyl)-5-methyl-1H-1,2,4-triazole-3-carboxamide
SMILESCc1nc(C(=O)Nc2ccc(Cl)cc2I)n[nH]1
InChIInChI=1S/C10H8ClIN4O/c1-5-13-9(16-15-5)10(17)14-8-3-2-6(11)4-7(8)12/h2-4H,1H3,(H,14,17)(H,13,15,16)
InChIKeyXYPHRVBOMSWLJN-UHFFFAOYSA-N
XLogP2.62
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.56
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-(2,5-difluoro-4-methylphenyl)-5-methyl-1H-1,2,4-triazole-3-carboxamide
CID 103587049
N-(4-chloro-2-iodophenyl)-5-methyl-1,2-oxazole-3-carboxamide
CID 103766897
N-(4-chloro-2-iodophenyl)-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 103766762
N-(4-chloro-2-iodophenyl)-5-methylpyrazine-2-carboxamide
CID 113257804
N-(4-chloro-2-iodophenyl)-3,6-dimethylpyridazine-4-carboxamide
CID 103881032
N-(4-chloro-2-iodophenyl)-3-methyl-1,2-oxazole-5-carboxamide
CID 103766730
5-chloro-N-(4-chloro-2-iodophenyl)-2-iodobenzamide
CID 114030741
methyl N-(4-chloro-2-iodophenyl)carbamate
CID 103767047
N-(4-chloro-2-iodophenyl)-2,4-dimethylbenzamide
CID 113257834
N-(4-chloro-2-iodophenyl)-4-methylthiadiazole-5-carboxamide
CID 103579448
N-(4-chloro-2-iodophenyl)-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 113257836
4-tert-butyl-N-(4-chloro-2-iodophenyl)benzamide
CID 107640588

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-iodophenyl)-5-methyl-1H-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-(4-chloro-2-iodophenyl)-5-methyl-1H-1,2,4-triazole-3-carboxamide (CID 107629560) is N-(4-chloro-2-iodophenyl)-5-methyl-1H-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-(4-chloro-2-iodophenyl)-5-methyl-1H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-(4-chloro-2-iodophenyl)-5-methyl-1H-1,2,4-triazole-3-carboxamide is Cc1nc(C(=O)Nc2ccc(Cl)cc2I)n[nH]1.
What is the InChIKey of N-(4-chloro-2-iodophenyl)-5-methyl-1H-1,2,4-triazole-3-carboxamide?
The InChIKey is XYPHRVBOMSWLJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClIN4O/c1-5-13-9(16-15-5)10(17)14-8-3-2-6(11)4-7(8)12/h2-4H,1H3,(H,14,17)(H,13,15,16).
What are the key properties of N-(4-chloro-2-iodophenyl)-5-methyl-1H-1,2,4-triazole-3-carboxamide?
N-(4-chloro-2-iodophenyl)-5-methyl-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 362.56 g/mol, XLogP of 2.62, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-iodophenyl)-5-methyl-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 107629560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).