N-(3-chloro-4-fluorophenyl)-1-methyltriazole-4-carboxamide

C10H8ClFN4O — CID 45497231

IUPACN-(3-chloro-4-fluorophenyl)-1-methyltriazole-4-carboxamide
SMILESCn1cc(C(=O)Nc2ccc(F)c(Cl)c2)nn1
InChIInChI=1S/C10H8ClFN4O/c1-16-5-9(14-15-16)10(17)13-6-2-3-8(12)7(11)4-6/h2-5H,1H3,(H,13,17)
InChIKeyJWGGMUIGZBMUFZ-UHFFFAOYSA-N
MW254.65 g/mol
LogP1.86
Rot. Bonds2

About N-(3-chloro-4-fluorophenyl)-1-methyltriazole-4-carboxamide

N-(3-chloro-4-fluorophenyl)-1-methyltriazole-4-carboxamide (PubChem CID 45497231) has the molecular formula C10H8ClFN4O and a molecular weight of 254.65 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-1-methyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-1-methyltriazole-4-carboxamide
PubChem CID45497231
Molecular FormulaC10H8ClFN4O
Molecular Weight254.65 g/mol
Exact Mass254.04
IUPAC NameN-(3-chloro-4-fluorophenyl)-1-methyltriazole-4-carboxamide
SMILESCn1cc(C(=O)Nc2ccc(F)c(Cl)c2)nn1
InChIInChI=1S/C10H8ClFN4O/c1-16-5-9(14-15-16)10(17)13-6-2-3-8(12)7(11)4-6/h2-5H,1H3,(H,13,17)
InChIKeyJWGGMUIGZBMUFZ-UHFFFAOYSA-N
XLogP1.86
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.65
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-1-methyltriazole-4-carboxamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-1-methyltriazole-4-carboxamide (CID 45497231) is N-(3-chloro-4-fluorophenyl)-1-methyltriazole-4-carboxamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-1-methyltriazole-4-carboxamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-1-methyltriazole-4-carboxamide is Cn1cc(C(=O)Nc2ccc(F)c(Cl)c2)nn1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-1-methyltriazole-4-carboxamide?
The InChIKey is JWGGMUIGZBMUFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClFN4O/c1-16-5-9(14-15-16)10(17)13-6-2-3-8(12)7(11)4-6/h2-5H,1H3,(H,13,17).
What are the key properties of N-(3-chloro-4-fluorophenyl)-1-methyltriazole-4-carboxamide?
N-(3-chloro-4-fluorophenyl)-1-methyltriazole-4-carboxamide has a molecular weight of 254.65 g/mol, XLogP of 1.86, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-1-methyltriazole-4-carboxamide is sourced from PubChem (CID 45497231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).