N-[4-chloro-3-(trifluoromethyl)phenyl]-5-methyl-2H-triazole-4-carboxamide

C11H8ClF3N4O — CID 110691808

IUPACN-[4-chloro-3-(trifluoromethyl)phenyl]-5-methyl-2H-triazole-4-carboxamide
SMILESCc1n[nH]nc1C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C11H8ClF3N4O/c1-5-9(18-19-17-5)10(20)16-6-2-3-8(12)7(4-6)11(13,14)15/h2-4H,1H3,(H,16,20)(H,17,18,19)
InChIKeyJQMSQOYTGNYZQQ-UHFFFAOYSA-N
MW304.66 g/mol
LogP3.04
Rot. Bonds2

About N-[4-chloro-3-(trifluoromethyl)phenyl]-5-methyl-2H-triazole-4-carboxamide

N-[4-chloro-3-(trifluoromethyl)phenyl]-5-methyl-2H-triazole-4-carboxamide (PubChem CID 110691808) has the molecular formula C11H8ClF3N4O and a molecular weight of 304.66 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]-5-methyl-2H-triazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-3-(trifluoromethyl)phenyl]-5-methyl-2H-triazole-4-carboxamide
PubChem CID110691808
Molecular FormulaC11H8ClF3N4O
Molecular Weight304.66 g/mol
Exact Mass304.03
IUPAC NameN-[4-chloro-3-(trifluoromethyl)phenyl]-5-methyl-2H-triazole-4-carboxamide
SMILESCc1n[nH]nc1C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C11H8ClF3N4O/c1-5-9(18-19-17-5)10(20)16-6-2-3-8(12)7(4-6)11(13,14)15/h2-4H,1H3,(H,16,20)(H,17,18,19)
InChIKeyJQMSQOYTGNYZQQ-UHFFFAOYSA-N
XLogP3.04
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.66
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-5-methyl-2H-triazole-4-carboxamide?
The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-5-methyl-2H-triazole-4-carboxamide (CID 110691808) is N-[4-chloro-3-(trifluoromethyl)phenyl]-5-methyl-2H-triazole-4-carboxamide.
What is the SMILES notation for N-[4-chloro-3-(trifluoromethyl)phenyl]-5-methyl-2H-triazole-4-carboxamide?
The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-5-methyl-2H-triazole-4-carboxamide is Cc1n[nH]nc1C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of N-[4-chloro-3-(trifluoromethyl)phenyl]-5-methyl-2H-triazole-4-carboxamide?
The InChIKey is JQMSQOYTGNYZQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClF3N4O/c1-5-9(18-19-17-5)10(20)16-6-2-3-8(12)7(4-6)11(13,14)15/h2-4H,1H3,(H,16,20)(H,17,18,19).
What are the key properties of N-[4-chloro-3-(trifluoromethyl)phenyl]-5-methyl-2H-triazole-4-carboxamide?
N-[4-chloro-3-(trifluoromethyl)phenyl]-5-methyl-2H-triazole-4-carboxamide has a molecular weight of 304.66 g/mol, XLogP of 3.04, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(trifluoromethyl)phenyl]-5-methyl-2H-triazole-4-carboxamide is sourced from PubChem (CID 110691808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).