N-[5-(4-chlorophenyl)-2-propyl-1,2,4-triazol-3-yl]-2,2,2-trifluoroacetamide

C13H12ClF3N4O — CID 156612589

IUPACN-[5-(4-chlorophenyl)-2-propyl-1,2,4-triazol-3-yl]-2,2,2-trifluoroacetamide
SMILESCCCn1nc(-c2ccc(Cl)cc2)nc1NC(=O)C(F)(F)F
InChIInChI=1S/C13H12ClF3N4O/c1-2-7-21-12(19-11(22)13(15,16)17)18-10(20-21)8-3-5-9(14)6-4-8/h3-6H,2,7H2,1H3,(H,18,19,20,22)
InChIKeyWORIZKTXTAKTPL-UHFFFAOYSA-N
MW332.71 g/mol
LogP3.51
Rot. Bonds4

About N-[5-(4-chlorophenyl)-2-propyl-1,2,4-triazol-3-yl]-2,2,2-trifluoroacetamide

N-[5-(4-chlorophenyl)-2-propyl-1,2,4-triazol-3-yl]-2,2,2-trifluoroacetamide (PubChem CID 156612589) has the molecular formula C13H12ClF3N4O and a molecular weight of 332.71 g/mol. Its IUPAC name is N-[5-(4-chlorophenyl)-2-propyl-1,2,4-triazol-3-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[5-(4-chlorophenyl)-2-propyl-1,2,4-triazol-3-yl]-2,2,2-trifluoroacetamide
PubChem CID156612589
Molecular FormulaC13H12ClF3N4O
Molecular Weight332.71 g/mol
Exact Mass332.07
IUPAC NameN-[5-(4-chlorophenyl)-2-propyl-1,2,4-triazol-3-yl]-2,2,2-trifluoroacetamide
SMILESCCCn1nc(-c2ccc(Cl)cc2)nc1NC(=O)C(F)(F)F
InChIInChI=1S/C13H12ClF3N4O/c1-2-7-21-12(19-11(22)13(15,16)17)18-10(20-21)8-3-5-9(14)6-4-8/h3-6H,2,7H2,1H3,(H,18,19,20,22)
InChIKeyWORIZKTXTAKTPL-UHFFFAOYSA-N
XLogP3.51
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.71
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[5-(4-chlorophenyl)-2-propyl-1,2,4-triazol-3-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[5-(4-chlorophenyl)-2-propyl-1,2,4-triazol-3-yl]-2,2,2-trifluoroacetamide (CID 156612589) is N-[5-(4-chlorophenyl)-2-propyl-1,2,4-triazol-3-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[5-(4-chlorophenyl)-2-propyl-1,2,4-triazol-3-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[5-(4-chlorophenyl)-2-propyl-1,2,4-triazol-3-yl]-2,2,2-trifluoroacetamide is CCCn1nc(-c2ccc(Cl)cc2)nc1NC(=O)C(F)(F)F.
What is the InChIKey of N-[5-(4-chlorophenyl)-2-propyl-1,2,4-triazol-3-yl]-2,2,2-trifluoroacetamide?
The InChIKey is WORIZKTXTAKTPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClF3N4O/c1-2-7-21-12(19-11(22)13(15,16)17)18-10(20-21)8-3-5-9(14)6-4-8/h3-6H,2,7H2,1H3,(H,18,19,20,22).
What are the key properties of N-[5-(4-chlorophenyl)-2-propyl-1,2,4-triazol-3-yl]-2,2,2-trifluoroacetamide?
N-[5-(4-chlorophenyl)-2-propyl-1,2,4-triazol-3-yl]-2,2,2-trifluoroacetamide has a molecular weight of 332.71 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-chlorophenyl)-2-propyl-1,2,4-triazol-3-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 156612589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).