4-[5-amino-1-[2-chloro-4-(trifluoromethyl)phenyl]triazol-4-yl]phenol

C15H10ClF3N4O — CID 135949498

IUPAC4-[5-amino-1-[2-chloro-4-(trifluoromethyl)phenyl]triazol-4-yl]phenol
SMILESNc1c(-c2ccc(O)cc2)nnn1-c1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C15H10ClF3N4O/c16-11-7-9(15(17,18)19)3-6-12(11)23-14(20)13(21-22-23)8-1-4-10(24)5-2-8/h1-7,24H,20H2
InChIKeyNPKRWBUJWKXGHT-UHFFFAOYSA-N
MW354.72 g/mol
LogP3.89
Rot. Bonds2

About 4-[5-amino-1-[2-chloro-4-(trifluoromethyl)phenyl]triazol-4-yl]phenol

4-[5-amino-1-[2-chloro-4-(trifluoromethyl)phenyl]triazol-4-yl]phenol (PubChem CID 135949498) has the molecular formula C15H10ClF3N4O and a molecular weight of 354.72 g/mol. Its IUPAC name is 4-[5-amino-1-[2-chloro-4-(trifluoromethyl)phenyl]triazol-4-yl]phenol.

Molecular Properties

Compound Name4-[5-amino-1-[2-chloro-4-(trifluoromethyl)phenyl]triazol-4-yl]phenol
PubChem CID135949498
Molecular FormulaC15H10ClF3N4O
Molecular Weight354.72 g/mol
Exact Mass354.05
IUPAC Name4-[5-amino-1-[2-chloro-4-(trifluoromethyl)phenyl]triazol-4-yl]phenol
SMILESNc1c(-c2ccc(O)cc2)nnn1-c1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C15H10ClF3N4O/c16-11-7-9(15(17,18)19)3-6-12(11)23-14(20)13(21-22-23)8-1-4-10(24)5-2-8/h1-7,24H,20H2
InChIKeyNPKRWBUJWKXGHT-UHFFFAOYSA-N
XLogP3.89
TPSA76.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.72
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-amino-1-[2-chloro-4-(trifluoromethyl)phenyl]triazol-4-yl]phenol?
The IUPAC name of 4-[5-amino-1-[2-chloro-4-(trifluoromethyl)phenyl]triazol-4-yl]phenol (CID 135949498) is 4-[5-amino-1-[2-chloro-4-(trifluoromethyl)phenyl]triazol-4-yl]phenol.
What is the SMILES notation for 4-[5-amino-1-[2-chloro-4-(trifluoromethyl)phenyl]triazol-4-yl]phenol?
The canonical SMILES for 4-[5-amino-1-[2-chloro-4-(trifluoromethyl)phenyl]triazol-4-yl]phenol is Nc1c(-c2ccc(O)cc2)nnn1-c1ccc(C(F)(F)F)cc1Cl.
What is the InChIKey of 4-[5-amino-1-[2-chloro-4-(trifluoromethyl)phenyl]triazol-4-yl]phenol?
The InChIKey is NPKRWBUJWKXGHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClF3N4O/c16-11-7-9(15(17,18)19)3-6-12(11)23-14(20)13(21-22-23)8-1-4-10(24)5-2-8/h1-7,24H,20H2.
What are the key properties of 4-[5-amino-1-[2-chloro-4-(trifluoromethyl)phenyl]triazol-4-yl]phenol?
4-[5-amino-1-[2-chloro-4-(trifluoromethyl)phenyl]triazol-4-yl]phenol has a molecular weight of 354.72 g/mol, XLogP of 3.89, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-amino-1-[2-chloro-4-(trifluoromethyl)phenyl]triazol-4-yl]phenol is sourced from PubChem (CID 135949498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).