1-(2-fluorophenyl)sulfanyl-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-ol

C12H14FN3OS — CID 66053063

IUPAC1-(2-fluorophenyl)sulfanyl-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-ol
SMILESCn1ncnc1CC(O)CSc1ccccc1F
InChIInChI=1S/C12H14FN3OS/c1-16-12(14-8-15-16)6-9(17)7-18-11-5-3-2-4-10(11)13/h2-5,8-9,17H,6-7H2,1H3
InChIKeyMHERFUJMHNJREP-UHFFFAOYSA-N
MW267.33 g/mol
LogP1.65
Rot. Bonds5

About 1-(2-fluorophenyl)sulfanyl-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-ol

1-(2-fluorophenyl)sulfanyl-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-ol (PubChem CID 66053063) has the molecular formula C12H14FN3OS and a molecular weight of 267.33 g/mol. Its IUPAC name is 1-(2-fluorophenyl)sulfanyl-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-ol.

Molecular Properties

Compound Name1-(2-fluorophenyl)sulfanyl-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-ol
PubChem CID66053063
Molecular FormulaC12H14FN3OS
Molecular Weight267.33 g/mol
Exact Mass267.08
IUPAC Name1-(2-fluorophenyl)sulfanyl-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-ol
SMILESCn1ncnc1CC(O)CSc1ccccc1F
InChIInChI=1S/C12H14FN3OS/c1-16-12(14-8-15-16)6-9(17)7-18-11-5-3-2-4-10(11)13/h2-5,8-9,17H,6-7H2,1H3
InChIKeyMHERFUJMHNJREP-UHFFFAOYSA-N
XLogP1.65
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)sulfanyl-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-ol?
The IUPAC name of 1-(2-fluorophenyl)sulfanyl-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-ol (CID 66053063) is 1-(2-fluorophenyl)sulfanyl-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-ol.
What is the SMILES notation for 1-(2-fluorophenyl)sulfanyl-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-ol?
The canonical SMILES for 1-(2-fluorophenyl)sulfanyl-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-ol is Cn1ncnc1CC(O)CSc1ccccc1F.
What is the InChIKey of 1-(2-fluorophenyl)sulfanyl-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-ol?
The InChIKey is MHERFUJMHNJREP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3OS/c1-16-12(14-8-15-16)6-9(17)7-18-11-5-3-2-4-10(11)13/h2-5,8-9,17H,6-7H2,1H3.
What are the key properties of 1-(2-fluorophenyl)sulfanyl-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-ol?
1-(2-fluorophenyl)sulfanyl-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-ol has a molecular weight of 267.33 g/mol, XLogP of 1.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)sulfanyl-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-ol is sourced from PubChem (CID 66053063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).