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

C11H10F3N3OS — CID 114684877

IUPAC(3-methyltriazol-4-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanol
SMILESCn1nncc1C(O)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C11H10F3N3OS/c1-17-9(6-15-16-17)10(18)7-2-4-8(5-3-7)19-11(12,13)14/h2-6,10,18H,1H3
InChIKeyDDLDTFPJJHMNEE-UHFFFAOYSA-N
MW289.28 g/mol
LogP2.51
Rot. Bonds3

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

(3-methyltriazol-4-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanol (PubChem CID 114684877) has the molecular formula C11H10F3N3OS and a molecular weight of 289.28 g/mol. Its IUPAC name is (3-methyltriazol-4-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanol.

Molecular Properties

Compound Name(3-methyltriazol-4-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanol
PubChem CID114684877
Molecular FormulaC11H10F3N3OS
Molecular Weight289.28 g/mol
Exact Mass289.05
IUPAC Name(3-methyltriazol-4-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanol
SMILESCn1nncc1C(O)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C11H10F3N3OS/c1-17-9(6-15-16-17)10(18)7-2-4-8(5-3-7)19-11(12,13)14/h2-6,10,18H,1H3
InChIKeyDDLDTFPJJHMNEE-UHFFFAOYSA-N
XLogP2.51
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.28
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-methyltriazol-4-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanol?
The IUPAC name of (3-methyltriazol-4-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanol (CID 114684877) is (3-methyltriazol-4-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanol.
What is the SMILES notation for (3-methyltriazol-4-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanol?
The canonical SMILES for (3-methyltriazol-4-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanol is Cn1nncc1C(O)c1ccc(SC(F)(F)F)cc1.
What is the InChIKey of (3-methyltriazol-4-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanol?
The InChIKey is DDLDTFPJJHMNEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N3OS/c1-17-9(6-15-16-17)10(18)7-2-4-8(5-3-7)19-11(12,13)14/h2-6,10,18H,1H3.
What are the key properties of (3-methyltriazol-4-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanol?
(3-methyltriazol-4-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanol has a molecular weight of 289.28 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyltriazol-4-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanol is sourced from PubChem (CID 114684877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).