1-(3-chloro-4-fluorophenyl)-5-methyl-N-(oxolan-3-ylmethyl)triazole-4-carboxamide

C15H16ClFN4O2 — CID 56784121

IUPAC1-(3-chloro-4-fluorophenyl)-5-methyl-N-(oxolan-3-ylmethyl)triazole-4-carboxamide
SMILESCc1c(C(=O)NCC2CCOC2)nnn1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C15H16ClFN4O2/c1-9-14(15(22)18-7-10-4-5-23-8-10)19-20-21(9)11-2-3-13(17)12(16)6-11/h2-3,6,10H,4-5,7-8H2,1H3,(H,18,22)
InChIKeyYVLPKCYVTQRPNG-UHFFFAOYSA-N
MW338.77 g/mol
LogP2.13
Rot. Bonds4

About 1-(3-chloro-4-fluorophenyl)-5-methyl-N-(oxolan-3-ylmethyl)triazole-4-carboxamide

1-(3-chloro-4-fluorophenyl)-5-methyl-N-(oxolan-3-ylmethyl)triazole-4-carboxamide (PubChem CID 56784121) has the molecular formula C15H16ClFN4O2 and a molecular weight of 338.77 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-5-methyl-N-(oxolan-3-ylmethyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-5-methyl-N-(oxolan-3-ylmethyl)triazole-4-carboxamide
PubChem CID56784121
Molecular FormulaC15H16ClFN4O2
Molecular Weight338.77 g/mol
Exact Mass338.09
IUPAC Name1-(3-chloro-4-fluorophenyl)-5-methyl-N-(oxolan-3-ylmethyl)triazole-4-carboxamide
SMILESCc1c(C(=O)NCC2CCOC2)nnn1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C15H16ClFN4O2/c1-9-14(15(22)18-7-10-4-5-23-8-10)19-20-21(9)11-2-3-13(17)12(16)6-11/h2-3,6,10H,4-5,7-8H2,1H3,(H,18,22)
InChIKeyYVLPKCYVTQRPNG-UHFFFAOYSA-N
XLogP2.13
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.77
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(3-chloro-4-fluorophenyl)-5-methyl-N-(oxolan-3-ylmethyl)triazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-5-methyl-N-(oxolan-3-ylmethyl)triazole-4-carboxamide?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-5-methyl-N-(oxolan-3-ylmethyl)triazole-4-carboxamide (CID 56784121) is 1-(3-chloro-4-fluorophenyl)-5-methyl-N-(oxolan-3-ylmethyl)triazole-4-carboxamide.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-5-methyl-N-(oxolan-3-ylmethyl)triazole-4-carboxamide?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-5-methyl-N-(oxolan-3-ylmethyl)triazole-4-carboxamide is Cc1c(C(=O)NCC2CCOC2)nnn1-c1ccc(F)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-5-methyl-N-(oxolan-3-ylmethyl)triazole-4-carboxamide?
The InChIKey is YVLPKCYVTQRPNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClFN4O2/c1-9-14(15(22)18-7-10-4-5-23-8-10)19-20-21(9)11-2-3-13(17)12(16)6-11/h2-3,6,10H,4-5,7-8H2,1H3,(H,18,22).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-5-methyl-N-(oxolan-3-ylmethyl)triazole-4-carboxamide?
1-(3-chloro-4-fluorophenyl)-5-methyl-N-(oxolan-3-ylmethyl)triazole-4-carboxamide has a molecular weight of 338.77 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-5-methyl-N-(oxolan-3-ylmethyl)triazole-4-carboxamide is sourced from PubChem (CID 56784121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).