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

C10H6ClF3N4O — CID 2125546

IUPAC3-chloro-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzamide
SMILESO=C(Nc1n[nH]c(C(F)(F)F)n1)c1cccc(Cl)c1
InChIInChI=1S/C10H6ClF3N4O/c11-6-3-1-2-5(4-6)7(19)15-9-16-8(17-18-9)10(12,13)14/h1-4H,(H2,15,16,17,18,19)
InChIKeyIJJDLOPDAAHYHC-UHFFFAOYSA-N
MW290.63 g/mol
LogP2.73
Rot. Bonds2

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

3-chloro-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzamide (PubChem CID 2125546) has the molecular formula C10H6ClF3N4O and a molecular weight of 290.63 g/mol. Its IUPAC name is 3-chloro-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzamide
PubChem CID2125546
Molecular FormulaC10H6ClF3N4O
Molecular Weight290.63 g/mol
Exact Mass290.02
IUPAC Name3-chloro-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzamide
SMILESO=C(Nc1n[nH]c(C(F)(F)F)n1)c1cccc(Cl)c1
InChIInChI=1S/C10H6ClF3N4O/c11-6-3-1-2-5(4-6)7(19)15-9-16-8(17-18-9)10(12,13)14/h1-4H,(H2,15,16,17,18,19)
InChIKeyIJJDLOPDAAHYHC-UHFFFAOYSA-N
XLogP2.73
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.63
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzamide?
The IUPAC name of 3-chloro-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzamide (CID 2125546) is 3-chloro-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzamide.
What is the SMILES notation for 3-chloro-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzamide?
The canonical SMILES for 3-chloro-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzamide is O=C(Nc1n[nH]c(C(F)(F)F)n1)c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzamide?
The InChIKey is IJJDLOPDAAHYHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClF3N4O/c11-6-3-1-2-5(4-6)7(19)15-9-16-8(17-18-9)10(12,13)14/h1-4H,(H2,15,16,17,18,19).
What are the key properties of 3-chloro-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzamide?
3-chloro-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzamide has a molecular weight of 290.63 g/mol, XLogP of 2.73, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzamide is sourced from PubChem (CID 2125546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).