3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]-1-(2-chlorophenyl)prop-2-yn-1-ol

C25H15ClF6N4O — CID 87716202

IUPAC3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]-1-(2-chlorophenyl)prop-2-yn-1-ol
SMILESOC(C#Cc1nnn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1-c1ccncc1)c1ccccc1Cl
InChIInChI=1S/C25H15ClF6N4O/c26-20-4-2-1-3-19(20)22(37)6-5-21-23(16-7-9-33-10-8-16)36(35-34-21)14-15-11-17(24(27,28)29)13-18(12-15)25(30,31)32/h1-4,7-13,22,37H,14H2
InChIKeyQCJWYXITTWQNJS-UHFFFAOYSA-N
MW536.86 g/mol
LogP6.16
Rot. Bonds4

About 3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]-1-(2-chlorophenyl)prop-2-yn-1-ol

3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]-1-(2-chlorophenyl)prop-2-yn-1-ol (PubChem CID 87716202) has the molecular formula C25H15ClF6N4O and a molecular weight of 536.86 g/mol. Its IUPAC name is 3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]-1-(2-chlorophenyl)prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]-1-(2-chlorophenyl)prop-2-yn-1-ol
PubChem CID87716202
Molecular FormulaC25H15ClF6N4O
Molecular Weight536.86 g/mol
Exact Mass536.08
IUPAC Name3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]-1-(2-chlorophenyl)prop-2-yn-1-ol
SMILESOC(C#Cc1nnn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1-c1ccncc1)c1ccccc1Cl
InChIInChI=1S/C25H15ClF6N4O/c26-20-4-2-1-3-19(20)22(37)6-5-21-23(16-7-9-33-10-8-16)36(35-34-21)14-15-11-17(24(27,28)29)13-18(12-15)25(30,31)32/h1-4,7-13,22,37H,14H2
InChIKeyQCJWYXITTWQNJS-UHFFFAOYSA-N
XLogP6.16
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.86
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]-1-(2-chlorophenyl)prop-2-yn-1-ol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]-1-(2-chlorophenyl)prop-2-yn-1-ol?
The IUPAC name of 3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]-1-(2-chlorophenyl)prop-2-yn-1-ol (CID 87716202) is 3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]-1-(2-chlorophenyl)prop-2-yn-1-ol.
What is the SMILES notation for 3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]-1-(2-chlorophenyl)prop-2-yn-1-ol?
The canonical SMILES for 3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]-1-(2-chlorophenyl)prop-2-yn-1-ol is OC(C#Cc1nnn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1-c1ccncc1)c1ccccc1Cl.
What is the InChIKey of 3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]-1-(2-chlorophenyl)prop-2-yn-1-ol?
The InChIKey is QCJWYXITTWQNJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15ClF6N4O/c26-20-4-2-1-3-19(20)22(37)6-5-21-23(16-7-9-33-10-8-16)36(35-34-21)14-15-11-17(24(27,28)29)13-18(12-15)25(30,31)32/h1-4,7-13,22,37H,14H2.
What are the key properties of 3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]-1-(2-chlorophenyl)prop-2-yn-1-ol?
3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]-1-(2-chlorophenyl)prop-2-yn-1-ol has a molecular weight of 536.86 g/mol, XLogP of 6.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]-1-(2-chlorophenyl)prop-2-yn-1-ol is sourced from PubChem (CID 87716202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).