1-[3-chloro-4-(trifluoromethoxy)phenyl]-2,2-dimethyl-4-(1,2,4-triazol-1-yl)pentan-3-ol

C16H19ClF3N3O2 — CID 14350635

IUPAC1-[3-chloro-4-(trifluoromethoxy)phenyl]-2,2-dimethyl-4-(1,2,4-triazol-1-yl)pentan-3-ol
SMILESCC(C(O)C(C)(C)Cc1ccc(OC(F)(F)F)c(Cl)c1)n1cncn1
InChIInChI=1S/C16H19ClF3N3O2/c1-10(23-9-21-8-22-23)14(24)15(2,3)7-11-4-5-13(12(17)6-11)25-16(18,19)20/h4-6,8-10,14,24H,7H2,1-3H3
InChIKeyGZWMASWJHWFMHN-UHFFFAOYSA-N
MW377.79 g/mol
LogP4.02
Rot. Bonds6

About 1-[3-chloro-4-(trifluoromethoxy)phenyl]-2,2-dimethyl-4-(1,2,4-triazol-1-yl)pentan-3-ol

1-[3-chloro-4-(trifluoromethoxy)phenyl]-2,2-dimethyl-4-(1,2,4-triazol-1-yl)pentan-3-ol (PubChem CID 14350635) has the molecular formula C16H19ClF3N3O2 and a molecular weight of 377.79 g/mol. Its IUPAC name is 1-[3-chloro-4-(trifluoromethoxy)phenyl]-2,2-dimethyl-4-(1,2,4-triazol-1-yl)pentan-3-ol.

Molecular Properties

Compound Name1-[3-chloro-4-(trifluoromethoxy)phenyl]-2,2-dimethyl-4-(1,2,4-triazol-1-yl)pentan-3-ol
PubChem CID14350635
Molecular FormulaC16H19ClF3N3O2
Molecular Weight377.79 g/mol
Exact Mass377.11
IUPAC Name1-[3-chloro-4-(trifluoromethoxy)phenyl]-2,2-dimethyl-4-(1,2,4-triazol-1-yl)pentan-3-ol
SMILESCC(C(O)C(C)(C)Cc1ccc(OC(F)(F)F)c(Cl)c1)n1cncn1
InChIInChI=1S/C16H19ClF3N3O2/c1-10(23-9-21-8-22-23)14(24)15(2,3)7-11-4-5-13(12(17)6-11)25-16(18,19)20/h4-6,8-10,14,24H,7H2,1-3H3
InChIKeyGZWMASWJHWFMHN-UHFFFAOYSA-N
XLogP4.02
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.79
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(trifluoromethoxy)phenyl]-2,2-dimethyl-4-(1,2,4-triazol-1-yl)pentan-3-ol?
The IUPAC name of 1-[3-chloro-4-(trifluoromethoxy)phenyl]-2,2-dimethyl-4-(1,2,4-triazol-1-yl)pentan-3-ol (CID 14350635) is 1-[3-chloro-4-(trifluoromethoxy)phenyl]-2,2-dimethyl-4-(1,2,4-triazol-1-yl)pentan-3-ol.
What is the SMILES notation for 1-[3-chloro-4-(trifluoromethoxy)phenyl]-2,2-dimethyl-4-(1,2,4-triazol-1-yl)pentan-3-ol?
The canonical SMILES for 1-[3-chloro-4-(trifluoromethoxy)phenyl]-2,2-dimethyl-4-(1,2,4-triazol-1-yl)pentan-3-ol is CC(C(O)C(C)(C)Cc1ccc(OC(F)(F)F)c(Cl)c1)n1cncn1.
What is the InChIKey of 1-[3-chloro-4-(trifluoromethoxy)phenyl]-2,2-dimethyl-4-(1,2,4-triazol-1-yl)pentan-3-ol?
The InChIKey is GZWMASWJHWFMHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClF3N3O2/c1-10(23-9-21-8-22-23)14(24)15(2,3)7-11-4-5-13(12(17)6-11)25-16(18,19)20/h4-6,8-10,14,24H,7H2,1-3H3.
What are the key properties of 1-[3-chloro-4-(trifluoromethoxy)phenyl]-2,2-dimethyl-4-(1,2,4-triazol-1-yl)pentan-3-ol?
1-[3-chloro-4-(trifluoromethoxy)phenyl]-2,2-dimethyl-4-(1,2,4-triazol-1-yl)pentan-3-ol has a molecular weight of 377.79 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-(trifluoromethoxy)phenyl]-2,2-dimethyl-4-(1,2,4-triazol-1-yl)pentan-3-ol is sourced from PubChem (CID 14350635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).