1-[2-chloro-5-(trifluoromethyl)phenyl]-N-ethyl-5-pyridin-3-yltriazole-4-carboxamide

C17H13ClF3N5O — CID 53125242

IUPAC1-[2-chloro-5-(trifluoromethyl)phenyl]-N-ethyl-5-pyridin-3-yltriazole-4-carboxamide
SMILESCCNC(=O)c1nnn(-c2cc(C(F)(F)F)ccc2Cl)c1-c1cccnc1
InChIInChI=1S/C17H13ClF3N5O/c1-2-23-16(27)14-15(10-4-3-7-22-9-10)26(25-24-14)13-8-11(17(19,20)21)5-6-12(13)18/h3-9H,2H2,1H3,(H,23,27)
InChIKeyMLGHCNSRQGDHDU-UHFFFAOYSA-N
MW395.77 g/mol
LogP3.75
Rot. Bonds4

About 1-[2-chloro-5-(trifluoromethyl)phenyl]-N-ethyl-5-pyridin-3-yltriazole-4-carboxamide

1-[2-chloro-5-(trifluoromethyl)phenyl]-N-ethyl-5-pyridin-3-yltriazole-4-carboxamide (PubChem CID 53125242) has the molecular formula C17H13ClF3N5O and a molecular weight of 395.77 g/mol. Its IUPAC name is 1-[2-chloro-5-(trifluoromethyl)phenyl]-N-ethyl-5-pyridin-3-yltriazole-4-carboxamide.

Molecular Properties

Compound Name1-[2-chloro-5-(trifluoromethyl)phenyl]-N-ethyl-5-pyridin-3-yltriazole-4-carboxamide
PubChem CID53125242
Molecular FormulaC17H13ClF3N5O
Molecular Weight395.77 g/mol
Exact Mass395.08
IUPAC Name1-[2-chloro-5-(trifluoromethyl)phenyl]-N-ethyl-5-pyridin-3-yltriazole-4-carboxamide
SMILESCCNC(=O)c1nnn(-c2cc(C(F)(F)F)ccc2Cl)c1-c1cccnc1
InChIInChI=1S/C17H13ClF3N5O/c1-2-23-16(27)14-15(10-4-3-7-22-9-10)26(25-24-14)13-8-11(17(19,20)21)5-6-12(13)18/h3-9H,2H2,1H3,(H,23,27)
InChIKeyMLGHCNSRQGDHDU-UHFFFAOYSA-N
XLogP3.75
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.77
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-5-(trifluoromethyl)phenyl]-N-ethyl-5-pyridin-3-yltriazole-4-carboxamide?
The IUPAC name of 1-[2-chloro-5-(trifluoromethyl)phenyl]-N-ethyl-5-pyridin-3-yltriazole-4-carboxamide (CID 53125242) is 1-[2-chloro-5-(trifluoromethyl)phenyl]-N-ethyl-5-pyridin-3-yltriazole-4-carboxamide.
What is the SMILES notation for 1-[2-chloro-5-(trifluoromethyl)phenyl]-N-ethyl-5-pyridin-3-yltriazole-4-carboxamide?
The canonical SMILES for 1-[2-chloro-5-(trifluoromethyl)phenyl]-N-ethyl-5-pyridin-3-yltriazole-4-carboxamide is CCNC(=O)c1nnn(-c2cc(C(F)(F)F)ccc2Cl)c1-c1cccnc1.
What is the InChIKey of 1-[2-chloro-5-(trifluoromethyl)phenyl]-N-ethyl-5-pyridin-3-yltriazole-4-carboxamide?
The InChIKey is MLGHCNSRQGDHDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF3N5O/c1-2-23-16(27)14-15(10-4-3-7-22-9-10)26(25-24-14)13-8-11(17(19,20)21)5-6-12(13)18/h3-9H,2H2,1H3,(H,23,27).
What are the key properties of 1-[2-chloro-5-(trifluoromethyl)phenyl]-N-ethyl-5-pyridin-3-yltriazole-4-carboxamide?
1-[2-chloro-5-(trifluoromethyl)phenyl]-N-ethyl-5-pyridin-3-yltriazole-4-carboxamide has a molecular weight of 395.77 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-5-(trifluoromethyl)phenyl]-N-ethyl-5-pyridin-3-yltriazole-4-carboxamide is sourced from PubChem (CID 53125242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).