5-[5-chloro-1-[4-(trifluoromethoxy)phenyl]pentyl]-N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-1H-1,2,4-triazol-3-amine

C23H22ClF4N7O — CID 66858718

IUPAC5-[5-chloro-1-[4-(trifluoromethoxy)phenyl]pentyl]-N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-1H-1,2,4-triazol-3-amine
SMILESCc1ncnn1-c1ccc(Nc2n[nH]c(C(CCCCCl)c3ccc(OC(F)(F)F)cc3)n2)cc1F
InChIInChI=1S/C23H22ClF4N7O/c1-14-29-13-30-35(14)20-10-7-16(12-19(20)25)31-22-32-21(33-34-22)18(4-2-3-11-24)15-5-8-17(9-6-15)36-23(26,27)28/h5-10,12-13,18H,2-4,11H2,1H3,(H2,31,32,33,34)
InChIKeyQTHNQLYKGVVPJQ-UHFFFAOYSA-N
MW523.92 g/mol
LogP6.02
Rot. Bonds10

About 5-[5-chloro-1-[4-(trifluoromethoxy)phenyl]pentyl]-N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-1H-1,2,4-triazol-3-amine

5-[5-chloro-1-[4-(trifluoromethoxy)phenyl]pentyl]-N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-1H-1,2,4-triazol-3-amine (PubChem CID 66858718) has the molecular formula C23H22ClF4N7O and a molecular weight of 523.92 g/mol. Its IUPAC name is 5-[5-chloro-1-[4-(trifluoromethoxy)phenyl]pentyl]-N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-[5-chloro-1-[4-(trifluoromethoxy)phenyl]pentyl]-N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-1H-1,2,4-triazol-3-amine
PubChem CID66858718
Molecular FormulaC23H22ClF4N7O
Molecular Weight523.92 g/mol
Exact Mass523.15
IUPAC Name5-[5-chloro-1-[4-(trifluoromethoxy)phenyl]pentyl]-N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-1H-1,2,4-triazol-3-amine
SMILESCc1ncnn1-c1ccc(Nc2n[nH]c(C(CCCCCl)c3ccc(OC(F)(F)F)cc3)n2)cc1F
InChIInChI=1S/C23H22ClF4N7O/c1-14-29-13-30-35(14)20-10-7-16(12-19(20)25)31-22-32-21(33-34-22)18(4-2-3-11-24)15-5-8-17(9-6-15)36-23(26,27)28/h5-10,12-13,18H,2-4,11H2,1H3,(H2,31,32,33,34)
InChIKeyQTHNQLYKGVVPJQ-UHFFFAOYSA-N
XLogP6.02
TPSA93.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.92
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 5-[5-chloro-1-[4-(trifluoromethoxy)phenyl]pentyl]-N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-1H-1,2,4-triazol-3-amine 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

(9S)-N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-9-[4-(trifluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
CID 58110033
4-[5-chloro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]pentyl]-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-1,2-thiazol-3-amine
CID 140560276
6-(6-chloro-2-ethylimidazo[4,5-b]pyridin-1-yl)-N-[4-(difluoromethoxy)-3-fluorophenyl]pyrazin-2-amine;6-(6-chloro-2-ethylimidazo[4,5-b]pyridin-1-yl)-N-phenylpyrazin-2-amine;6-(6-chloro-2-ethylimidazo[4,5-b]pyridin-1-yl)-N-[4-(trifluoromethoxy)phenyl]pyrazin-2-amine;1-[6-[4-(difluoromethoxy)anilino]pyrazin-2-yl]-N-[4-(difluoromethoxy)phenyl]-2-methylimidazo[4,5-b]pyridin-6-amine
CID 159673621
1-(3-chloropropyl)-2-fluoro-4-(trifluoromethoxy)benzene
CID 118813230
4-[[5-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-3-yl]amino]phenol
CID 59135376
1-chloropentane;sulfane;trifluoromethoxybenzene
CID 174892257
6-chloro-2-(phenoxymethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazole
CID 134126909
2,6-dichloro-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine
CID 58626080
6-chloro-2-[3-fluoro-4-(trifluoromethoxy)phenyl]hexanoic acid
CID 58110102
6-[4-[3-[4-(trifluoromethoxy)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidine-2,4-diamine
CID 59135308
1-(2,4-dimethylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 15955022
6-(6-fluoro-2-methylbenzimidazol-1-yl)-2-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine
CID 118102090

Frequently Asked Questions

What is the IUPAC name of 5-[5-chloro-1-[4-(trifluoromethoxy)phenyl]pentyl]-N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-1H-1,2,4-triazol-3-amine?
The IUPAC name of 5-[5-chloro-1-[4-(trifluoromethoxy)phenyl]pentyl]-N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-1H-1,2,4-triazol-3-amine (CID 66858718) is 5-[5-chloro-1-[4-(trifluoromethoxy)phenyl]pentyl]-N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-[5-chloro-1-[4-(trifluoromethoxy)phenyl]pentyl]-N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-1H-1,2,4-triazol-3-amine?
The canonical SMILES for 5-[5-chloro-1-[4-(trifluoromethoxy)phenyl]pentyl]-N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-1H-1,2,4-triazol-3-amine is Cc1ncnn1-c1ccc(Nc2n[nH]c(C(CCCCCl)c3ccc(OC(F)(F)F)cc3)n2)cc1F.
What is the InChIKey of 5-[5-chloro-1-[4-(trifluoromethoxy)phenyl]pentyl]-N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-1H-1,2,4-triazol-3-amine?
The InChIKey is QTHNQLYKGVVPJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF4N7O/c1-14-29-13-30-35(14)20-10-7-16(12-19(20)25)31-22-32-21(33-34-22)18(4-2-3-11-24)15-5-8-17(9-6-15)36-23(26,27)28/h5-10,12-13,18H,2-4,11H2,1H3,(H2,31,32,33,34).
What are the key properties of 5-[5-chloro-1-[4-(trifluoromethoxy)phenyl]pentyl]-N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-1H-1,2,4-triazol-3-amine?
5-[5-chloro-1-[4-(trifluoromethoxy)phenyl]pentyl]-N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-1H-1,2,4-triazol-3-amine has a molecular weight of 523.92 g/mol, XLogP of 6.02, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-chloro-1-[4-(trifluoromethoxy)phenyl]pentyl]-N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 66858718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).