(3-propyltriazol-4-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanol

C13H14F3N3OS — CID 114684878

IUPAC(3-propyltriazol-4-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanol
SMILESCCCn1nncc1C(O)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C13H14F3N3OS/c1-2-7-19-11(8-17-18-19)12(20)9-3-5-10(6-4-9)21-13(14,15)16/h3-6,8,12,20H,2,7H2,1H3
InChIKeyYDHDUEGBRVWLKG-UHFFFAOYSA-N
MW317.34 g/mol
LogP3.38
Rot. Bonds5

About (3-propyltriazol-4-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanol

(3-propyltriazol-4-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanol (PubChem CID 114684878) has the molecular formula C13H14F3N3OS and a molecular weight of 317.34 g/mol. Its IUPAC name is (3-propyltriazol-4-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanol.

Molecular Properties

Compound Name(3-propyltriazol-4-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanol
PubChem CID114684878
Molecular FormulaC13H14F3N3OS
Molecular Weight317.34 g/mol
Exact Mass317.08
IUPAC Name(3-propyltriazol-4-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanol
SMILESCCCn1nncc1C(O)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C13H14F3N3OS/c1-2-7-19-11(8-17-18-19)12(20)9-3-5-10(6-4-9)21-13(14,15)16/h3-6,8,12,20H,2,7H2,1H3
InChIKeyYDHDUEGBRVWLKG-UHFFFAOYSA-N
XLogP3.38
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-propyltriazol-4-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanol?
The IUPAC name of (3-propyltriazol-4-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanol (CID 114684878) is (3-propyltriazol-4-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanol.
What is the SMILES notation for (3-propyltriazol-4-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanol?
The canonical SMILES for (3-propyltriazol-4-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanol is CCCn1nncc1C(O)c1ccc(SC(F)(F)F)cc1.
What is the InChIKey of (3-propyltriazol-4-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanol?
The InChIKey is YDHDUEGBRVWLKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3OS/c1-2-7-19-11(8-17-18-19)12(20)9-3-5-10(6-4-9)21-13(14,15)16/h3-6,8,12,20H,2,7H2,1H3.
What are the key properties of (3-propyltriazol-4-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanol?
(3-propyltriazol-4-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanol has a molecular weight of 317.34 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-propyltriazol-4-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanol is sourced from PubChem (CID 114684878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).