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

C10H9ClN4O — CID 797744

IUPACN-(3-chloro-2-methylphenyl)-1H-1,2,4-triazole-5-carboxamide
SMILESCc1c(Cl)cccc1NC(=O)c1ncn[nH]1
InChIInChI=1S/C10H9ClN4O/c1-6-7(11)3-2-4-8(6)14-10(16)9-12-5-13-15-9/h2-5H,1H3,(H,14,16)(H,12,13,15)
InChIKeyGXDBLHFAXFXWTG-UHFFFAOYSA-N
MW236.66 g/mol
LogP2.02
Rot. Bonds2

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

N-(3-chloro-2-methylphenyl)-1H-1,2,4-triazole-5-carboxamide (PubChem CID 797744) has the molecular formula C10H9ClN4O and a molecular weight of 236.66 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-1H-1,2,4-triazole-5-carboxamide
PubChem CID797744
Molecular FormulaC10H9ClN4O
Molecular Weight236.66 g/mol
Exact Mass236.05
IUPAC NameN-(3-chloro-2-methylphenyl)-1H-1,2,4-triazole-5-carboxamide
SMILESCc1c(Cl)cccc1NC(=O)c1ncn[nH]1
InChIInChI=1S/C10H9ClN4O/c1-6-7(11)3-2-4-8(6)14-10(16)9-12-5-13-15-9/h2-5H,1H3,(H,14,16)(H,12,13,15)
InChIKeyGXDBLHFAXFXWTG-UHFFFAOYSA-N
XLogP2.02
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.66
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of N-(3-chloro-2-methylphenyl)-1H-1,2,4-triazole-5-carboxamide (CID 797744) is N-(3-chloro-2-methylphenyl)-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-1H-1,2,4-triazole-5-carboxamide is Cc1c(Cl)cccc1NC(=O)c1ncn[nH]1.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is GXDBLHFAXFXWTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN4O/c1-6-7(11)3-2-4-8(6)14-10(16)9-12-5-13-15-9/h2-5H,1H3,(H,14,16)(H,12,13,15).
What are the key properties of N-(3-chloro-2-methylphenyl)-1H-1,2,4-triazole-5-carboxamide?
N-(3-chloro-2-methylphenyl)-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 236.66 g/mol, XLogP of 2.02, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylphenyl)-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 797744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).