3-chloro-N-[1-(2-pyridin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide

C17H13ClF3N5O — CID 155434448

IUPAC3-chloro-N-[1-(2-pyridin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide
SMILESCC(NC(=O)c1cc(Cl)cc(C(F)(F)F)c1)c1ncnn1-c1ccccn1
InChIInChI=1S/C17H13ClF3N5O/c1-10(15-23-9-24-26(15)14-4-2-3-5-22-14)25-16(27)11-6-12(17(19,20)21)8-13(18)7-11/h2-10H,1H3,(H,25,27)
InChIKeyCFLHGCYYUVKHKB-UHFFFAOYSA-N
MW395.77 g/mol
LogP3.83
Rot. Bonds4

About 3-chloro-N-[1-(2-pyridin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide

3-chloro-N-[1-(2-pyridin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide (PubChem CID 155434448) has the molecular formula C17H13ClF3N5O and a molecular weight of 395.77 g/mol. Its IUPAC name is 3-chloro-N-[1-(2-pyridin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-chloro-N-[1-(2-pyridin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide
PubChem CID155434448
Molecular FormulaC17H13ClF3N5O
Molecular Weight395.77 g/mol
Exact Mass395.08
IUPAC Name3-chloro-N-[1-(2-pyridin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide
SMILESCC(NC(=O)c1cc(Cl)cc(C(F)(F)F)c1)c1ncnn1-c1ccccn1
InChIInChI=1S/C17H13ClF3N5O/c1-10(15-23-9-24-26(15)14-4-2-3-5-22-14)25-16(27)11-6-12(17(19,20)21)8-13(18)7-11/h2-10H,1H3,(H,25,27)
InChIKeyCFLHGCYYUVKHKB-UHFFFAOYSA-N
XLogP3.83
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 ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[1-(2-pyridin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 3-chloro-N-[1-(2-pyridin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide (CID 155434448) is 3-chloro-N-[1-(2-pyridin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 3-chloro-N-[1-(2-pyridin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 3-chloro-N-[1-(2-pyridin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide is CC(NC(=O)c1cc(Cl)cc(C(F)(F)F)c1)c1ncnn1-c1ccccn1.
What is the InChIKey of 3-chloro-N-[1-(2-pyridin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide?
The InChIKey is CFLHGCYYUVKHKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF3N5O/c1-10(15-23-9-24-26(15)14-4-2-3-5-22-14)25-16(27)11-6-12(17(19,20)21)8-13(18)7-11/h2-10H,1H3,(H,25,27).
What are the key properties of 3-chloro-N-[1-(2-pyridin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide?
3-chloro-N-[1-(2-pyridin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide has a molecular weight of 395.77 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[1-(2-pyridin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 155434448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).