4-(1,2,4-triazol-1-yl)-N-[2-[3-(trifluoromethyl)phenyl]ethyl]butanamide

C15H17F3N4O — CID 131888980

IUPAC4-(1,2,4-triazol-1-yl)-N-[2-[3-(trifluoromethyl)phenyl]ethyl]butanamide
SMILESO=C(CCCn1cncn1)NCCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H17F3N4O/c16-15(17,18)13-4-1-3-12(9-13)6-7-20-14(23)5-2-8-22-11-19-10-21-22/h1,3-4,9-11H,2,5-8H2,(H,20,23)
InChIKeyNLFIKEVXENITSS-UHFFFAOYSA-N
MW326.32 g/mol
LogP2.44
Rot. Bonds7

About 4-(1,2,4-triazol-1-yl)-N-[2-[3-(trifluoromethyl)phenyl]ethyl]butanamide

4-(1,2,4-triazol-1-yl)-N-[2-[3-(trifluoromethyl)phenyl]ethyl]butanamide (PubChem CID 131888980) has the molecular formula C15H17F3N4O and a molecular weight of 326.32 g/mol. Its IUPAC name is 4-(1,2,4-triazol-1-yl)-N-[2-[3-(trifluoromethyl)phenyl]ethyl]butanamide.

Molecular Properties

Compound Name4-(1,2,4-triazol-1-yl)-N-[2-[3-(trifluoromethyl)phenyl]ethyl]butanamide
PubChem CID131888980
Molecular FormulaC15H17F3N4O
Molecular Weight326.32 g/mol
Exact Mass326.14
IUPAC Name4-(1,2,4-triazol-1-yl)-N-[2-[3-(trifluoromethyl)phenyl]ethyl]butanamide
SMILESO=C(CCCn1cncn1)NCCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H17F3N4O/c16-15(17,18)13-4-1-3-12(9-13)6-7-20-14(23)5-2-8-22-11-19-10-21-22/h1,3-4,9-11H,2,5-8H2,(H,20,23)
InChIKeyNLFIKEVXENITSS-UHFFFAOYSA-N
XLogP2.44
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.32
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,2,4-triazol-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 3299775
1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazole
CID 23274336
N-(3-hydroxypropyl)-4-(1,2,4-triazol-1-yl)butanamide
CID 110899828
N-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 94840300
N-[(3-fluorophenyl)methyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 47161044
N-[2-(2-methylpyrazol-3-yl)ethyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 77094388
3-(2-amino-1,3-thiazol-4-yl)-N-[2-[3-(trifluoromethyl)phenyl]ethyl]propanamide
CID 74249722
N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-4-(1,2,4-triazol-1-yl)butanamide
CID 77079887
N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 78796880
N-[3-(1,2,4-triazol-1-yl)propyl]-2-[4-(trifluoromethoxy)phenyl]acetamide
CID 47040841
1-benzyl-N-[2-[3-(trifluoromethyl)phenyl]ethyl]pyrazole-4-carboxamide
CID 91239685
4-(1,2,4-triazol-1-yl)butanehydrazide
CID 63572043

Frequently Asked Questions

What is the IUPAC name of 4-(1,2,4-triazol-1-yl)-N-[2-[3-(trifluoromethyl)phenyl]ethyl]butanamide?
The IUPAC name of 4-(1,2,4-triazol-1-yl)-N-[2-[3-(trifluoromethyl)phenyl]ethyl]butanamide (CID 131888980) is 4-(1,2,4-triazol-1-yl)-N-[2-[3-(trifluoromethyl)phenyl]ethyl]butanamide.
What is the SMILES notation for 4-(1,2,4-triazol-1-yl)-N-[2-[3-(trifluoromethyl)phenyl]ethyl]butanamide?
The canonical SMILES for 4-(1,2,4-triazol-1-yl)-N-[2-[3-(trifluoromethyl)phenyl]ethyl]butanamide is O=C(CCCn1cncn1)NCCc1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-(1,2,4-triazol-1-yl)-N-[2-[3-(trifluoromethyl)phenyl]ethyl]butanamide?
The InChIKey is NLFIKEVXENITSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N4O/c16-15(17,18)13-4-1-3-12(9-13)6-7-20-14(23)5-2-8-22-11-19-10-21-22/h1,3-4,9-11H,2,5-8H2,(H,20,23).
What are the key properties of 4-(1,2,4-triazol-1-yl)-N-[2-[3-(trifluoromethyl)phenyl]ethyl]butanamide?
4-(1,2,4-triazol-1-yl)-N-[2-[3-(trifluoromethyl)phenyl]ethyl]butanamide has a molecular weight of 326.32 g/mol, XLogP of 2.44, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2,4-triazol-1-yl)-N-[2-[3-(trifluoromethyl)phenyl]ethyl]butanamide is sourced from PubChem (CID 131888980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).