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

C15H10ClF3N4O — CID 59135264

IUPAC3-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenol
SMILESOc1cccc(-c2nc(Nc3ccc(Cl)c(C(F)(F)F)c3)n[nH]2)c1
InChIInChI=1S/C15H10ClF3N4O/c16-12-5-4-9(7-11(12)15(17,18)19)20-14-21-13(22-23-14)8-2-1-3-10(24)6-8/h1-7,24H,(H2,20,21,22,23)
InChIKeyAIPRMTAVFUAMIZ-UHFFFAOYSA-N
MW354.72 g/mol
LogP4.59
Rot. Bonds3

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

3-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenol (PubChem CID 59135264) has the molecular formula C15H10ClF3N4O and a molecular weight of 354.72 g/mol. Its IUPAC name is 3-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenol.

Molecular Properties

Compound Name3-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenol
PubChem CID59135264
Molecular FormulaC15H10ClF3N4O
Molecular Weight354.72 g/mol
Exact Mass354.05
IUPAC Name3-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenol
SMILESOc1cccc(-c2nc(Nc3ccc(Cl)c(C(F)(F)F)c3)n[nH]2)c1
InChIInChI=1S/C15H10ClF3N4O/c16-12-5-4-9(7-11(12)15(17,18)19)20-14-21-13(22-23-14)8-2-1-3-10(24)6-8/h1-7,24H,(H2,20,21,22,23)
InChIKeyAIPRMTAVFUAMIZ-UHFFFAOYSA-N
XLogP4.59
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.72
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-(5-{[(2-chloro-6-fluorophenyl)methyl]amino}-4H-1,2,4-triazol-3-yl)phenol
CID 130429150
4-{[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]diazenyl}phenol
CID 2850610
4-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]amino]phenol
CID 127025932
4-[[5-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]amino]phenol
CID 53476181
4-[5-(4-chloro-3-(trifluoromethyl)-phenyl)-4H-1,2,4-triazol-3-ylamino]phenol
CID 59135403
6-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyridazin-3-amine
CID 59135427
3-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenol
CID 68250167
4-[[5-[3-(fluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]amino]phenol
CID 121263105
4-(5-(3-(Trifluoromethyl)phenylamino)-4H-1,2,4-triazol-3-yl)phenol
CID 135741297
4-[5-(4-Chloro-3-trifluoromethyl-phenylamino)-4h [1,2,4]triazol-3-yl]-phenol
CID 136179695
5-{[3-(trifluoromethyl)phenyl]amino}-4H-1,2,4-triazol-3-yl-phenol
CID 136350308
4-[3-[4-fluoro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenol
CID 137315680

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenol?
The IUPAC name of 3-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenol (CID 59135264) is 3-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenol.
What is the SMILES notation for 3-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenol?
The canonical SMILES for 3-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenol is Oc1cccc(-c2nc(Nc3ccc(Cl)c(C(F)(F)F)c3)n[nH]2)c1.
What is the InChIKey of 3-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenol?
The InChIKey is AIPRMTAVFUAMIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClF3N4O/c16-12-5-4-9(7-11(12)15(17,18)19)20-14-21-13(22-23-14)8-2-1-3-10(24)6-8/h1-7,24H,(H2,20,21,22,23).
What are the key properties of 3-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenol?
3-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenol has a molecular weight of 354.72 g/mol, XLogP of 4.59, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenol is sourced from PubChem (CID 59135264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).