1-[(2-chloro-4-fluorophenyl)methyl]-N-methyl-N-(pyridin-3-ylmethyl)triazole-4-carboxamide

C17H15ClFN5O — CID 42291451

IUPAC1-[(2-chloro-4-fluorophenyl)methyl]-N-methyl-N-(pyridin-3-ylmethyl)triazole-4-carboxamide
SMILESCN(Cc1cccnc1)C(=O)c1cn(Cc2ccc(F)cc2Cl)nn1
InChIInChI=1S/C17H15ClFN5O/c1-23(9-12-3-2-6-20-8-12)17(25)16-11-24(22-21-16)10-13-4-5-14(19)7-15(13)18/h2-8,11H,9-10H2,1H3
InChIKeyZPBXVHIPGQJIHA-UHFFFAOYSA-N
MW359.79 g/mol
LogP2.79
Rot. Bonds5

About 1-[(2-chloro-4-fluorophenyl)methyl]-N-methyl-N-(pyridin-3-ylmethyl)triazole-4-carboxamide

1-[(2-chloro-4-fluorophenyl)methyl]-N-methyl-N-(pyridin-3-ylmethyl)triazole-4-carboxamide (PubChem CID 42291451) has the molecular formula C17H15ClFN5O and a molecular weight of 359.79 g/mol. Its IUPAC name is 1-[(2-chloro-4-fluorophenyl)methyl]-N-methyl-N-(pyridin-3-ylmethyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-[(2-chloro-4-fluorophenyl)methyl]-N-methyl-N-(pyridin-3-ylmethyl)triazole-4-carboxamide
PubChem CID42291451
Molecular FormulaC17H15ClFN5O
Molecular Weight359.79 g/mol
Exact Mass359.09
IUPAC Name1-[(2-chloro-4-fluorophenyl)methyl]-N-methyl-N-(pyridin-3-ylmethyl)triazole-4-carboxamide
SMILESCN(Cc1cccnc1)C(=O)c1cn(Cc2ccc(F)cc2Cl)nn1
InChIInChI=1S/C17H15ClFN5O/c1-23(9-12-3-2-6-20-8-12)17(25)16-11-24(22-21-16)10-13-4-5-14(19)7-15(13)18/h2-8,11H,9-10H2,1H3
InChIKeyZPBXVHIPGQJIHA-UHFFFAOYSA-N
XLogP2.79
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.79
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-4-fluorophenyl)methyl]-N-methyl-N-(pyridin-3-ylmethyl)triazole-4-carboxamide?
The IUPAC name of 1-[(2-chloro-4-fluorophenyl)methyl]-N-methyl-N-(pyridin-3-ylmethyl)triazole-4-carboxamide (CID 42291451) is 1-[(2-chloro-4-fluorophenyl)methyl]-N-methyl-N-(pyridin-3-ylmethyl)triazole-4-carboxamide.
What is the SMILES notation for 1-[(2-chloro-4-fluorophenyl)methyl]-N-methyl-N-(pyridin-3-ylmethyl)triazole-4-carboxamide?
The canonical SMILES for 1-[(2-chloro-4-fluorophenyl)methyl]-N-methyl-N-(pyridin-3-ylmethyl)triazole-4-carboxamide is CN(Cc1cccnc1)C(=O)c1cn(Cc2ccc(F)cc2Cl)nn1.
What is the InChIKey of 1-[(2-chloro-4-fluorophenyl)methyl]-N-methyl-N-(pyridin-3-ylmethyl)triazole-4-carboxamide?
The InChIKey is ZPBXVHIPGQJIHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClFN5O/c1-23(9-12-3-2-6-20-8-12)17(25)16-11-24(22-21-16)10-13-4-5-14(19)7-15(13)18/h2-8,11H,9-10H2,1H3.
What are the key properties of 1-[(2-chloro-4-fluorophenyl)methyl]-N-methyl-N-(pyridin-3-ylmethyl)triazole-4-carboxamide?
1-[(2-chloro-4-fluorophenyl)methyl]-N-methyl-N-(pyridin-3-ylmethyl)triazole-4-carboxamide has a molecular weight of 359.79 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-4-fluorophenyl)methyl]-N-methyl-N-(pyridin-3-ylmethyl)triazole-4-carboxamide is sourced from PubChem (CID 42291451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).