N-[(3S)-3-[3-(trifluoromethyl)phenyl]butyl]-2H-triazole-4-carboxamide

C14H15F3N4O — CID 96521766

IUPACN-[(3S)-3-[3-(trifluoromethyl)phenyl]butyl]-2H-triazole-4-carboxamide
SMILESC[C@@H](CCNC(=O)c1cn[nH]n1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H15F3N4O/c1-9(5-6-18-13(22)12-8-19-21-20-12)10-3-2-4-11(7-10)14(15,16)17/h2-4,7-9H,5-6H2,1H3,(H,18,22)(H,19,20,21)/t9-/m0/s1
InChIKeyGYAJANIDTVRYBW-VIFPVBQESA-N
MW312.30 g/mol
LogP2.75
Rot. Bonds5

About N-[(3S)-3-[3-(trifluoromethyl)phenyl]butyl]-2H-triazole-4-carboxamide

N-[(3S)-3-[3-(trifluoromethyl)phenyl]butyl]-2H-triazole-4-carboxamide (PubChem CID 96521766) has the molecular formula C14H15F3N4O and a molecular weight of 312.30 g/mol. Its IUPAC name is N-[(3S)-3-[3-(trifluoromethyl)phenyl]butyl]-2H-triazole-4-carboxamide.

Molecular Properties

Compound NameN-[(3S)-3-[3-(trifluoromethyl)phenyl]butyl]-2H-triazole-4-carboxamide
PubChem CID96521766
Molecular FormulaC14H15F3N4O
Molecular Weight312.30 g/mol
Exact Mass312.12
IUPAC NameN-[(3S)-3-[3-(trifluoromethyl)phenyl]butyl]-2H-triazole-4-carboxamide
SMILESC[C@@H](CCNC(=O)c1cn[nH]n1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H15F3N4O/c1-9(5-6-18-13(22)12-8-19-21-20-12)10-3-2-4-11(7-10)14(15,16)17/h2-4,7-9H,5-6H2,1H3,(H,18,22)(H,19,20,21)/t9-/m0/s1
InChIKeyGYAJANIDTVRYBW-VIFPVBQESA-N
XLogP2.75
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.30
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[(3S)-3-[3-(trifluoromethyl)phenyl]butyl]-2H-triazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-hydroxypropyl)-3-[3-[3-(trifluoromethyl)phenyl]butyl]urea
CID 111542860
1-amino-N-[3-[3-(trifluoromethyl)phenyl]butyl]cyclopentane-1-carboxamide
CID 119341574
2-methyl-3-[methyl-[3-[3-(trifluoromethyl)phenyl]butylcarbamoyl]amino]propanoic acid
CID 122004723
2-methyl-1-propan-2-yl-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine
CID 111834603
N-[3-[3-(trifluoromethyl)phenyl]butyl]morpholine-2-carboxamide
CID 119814995
N-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]butan-1-amine
CID 81019920
4-methyl-N-[2-[[N'-methyl-N-[3-[3-(trifluoromethyl)phenyl]butyl]carbamimidoyl]amino]ethyl]-1,3-thiazole-5-carboxamide;hydroiodide
CID 111711810
3-amino-N-[3-[3-(trifluoromethyl)phenyl]butyl]cyclopentane-1-carboxamide
CID 119814967
(3R)-N-[(3S)-3-[3-(trifluoromethyl)phenyl]butyl]oxolane-3-carboxamide
CID 96521769
1-[3-[3-(trifluoromethyl)phenyl]butylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122004719
2-thiomorpholin-3-yl-N-[3-[3-(trifluoromethyl)phenyl]butyl]acetamide
CID 119940303
2-[[(2-methoxyethylamino)-[3-[3-(trifluoromethyl)phenyl]butylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111544617

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-3-[3-(trifluoromethyl)phenyl]butyl]-2H-triazole-4-carboxamide?
The IUPAC name of N-[(3S)-3-[3-(trifluoromethyl)phenyl]butyl]-2H-triazole-4-carboxamide (CID 96521766) is N-[(3S)-3-[3-(trifluoromethyl)phenyl]butyl]-2H-triazole-4-carboxamide.
What is the SMILES notation for N-[(3S)-3-[3-(trifluoromethyl)phenyl]butyl]-2H-triazole-4-carboxamide?
The canonical SMILES for N-[(3S)-3-[3-(trifluoromethyl)phenyl]butyl]-2H-triazole-4-carboxamide is C[C@@H](CCNC(=O)c1cn[nH]n1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[(3S)-3-[3-(trifluoromethyl)phenyl]butyl]-2H-triazole-4-carboxamide?
The InChIKey is GYAJANIDTVRYBW-VIFPVBQESA-N. The full InChI is InChI=1S/C14H15F3N4O/c1-9(5-6-18-13(22)12-8-19-21-20-12)10-3-2-4-11(7-10)14(15,16)17/h2-4,7-9H,5-6H2,1H3,(H,18,22)(H,19,20,21)/t9-/m0/s1.
What are the key properties of N-[(3S)-3-[3-(trifluoromethyl)phenyl]butyl]-2H-triazole-4-carboxamide?
N-[(3S)-3-[3-(trifluoromethyl)phenyl]butyl]-2H-triazole-4-carboxamide has a molecular weight of 312.30 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-3-[3-(trifluoromethyl)phenyl]butyl]-2H-triazole-4-carboxamide is sourced from PubChem (CID 96521766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).