2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(4-fluorophenyl)ethanol

C12H13FN4OS — CID 110883495

IUPAC2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(4-fluorophenyl)ethanol
SMILESOC(CSc1nnnn1C1CC1)c1ccc(F)cc1
InChIInChI=1S/C12H13FN4OS/c13-9-3-1-8(2-4-9)11(18)7-19-12-14-15-16-17(12)10-5-6-10/h1-4,10-11,18H,5-7H2
InChIKeySQZTWNKDJBRXMW-UHFFFAOYSA-N
MW280.33 g/mol
LogP1.97
Rot. Bonds5

About 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(4-fluorophenyl)ethanol

2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(4-fluorophenyl)ethanol (PubChem CID 110883495) has the molecular formula C12H13FN4OS and a molecular weight of 280.33 g/mol. Its IUPAC name is 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(4-fluorophenyl)ethanol.

Molecular Properties

Compound Name2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(4-fluorophenyl)ethanol
PubChem CID110883495
Molecular FormulaC12H13FN4OS
Molecular Weight280.33 g/mol
Exact Mass280.08
IUPAC Name2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(4-fluorophenyl)ethanol
SMILESOC(CSc1nnnn1C1CC1)c1ccc(F)cc1
InChIInChI=1S/C12H13FN4OS/c13-9-3-1-8(2-4-9)11(18)7-19-12-14-15-16-17(12)10-5-6-10/h1-4,10-11,18H,5-7H2
InChIKeySQZTWNKDJBRXMW-UHFFFAOYSA-N
XLogP1.97
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(4-fluorophenyl)ethanol?
The IUPAC name of 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(4-fluorophenyl)ethanol (CID 110883495) is 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(4-fluorophenyl)ethanol.
What is the SMILES notation for 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(4-fluorophenyl)ethanol?
The canonical SMILES for 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(4-fluorophenyl)ethanol is OC(CSc1nnnn1C1CC1)c1ccc(F)cc1.
What is the InChIKey of 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(4-fluorophenyl)ethanol?
The InChIKey is SQZTWNKDJBRXMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN4OS/c13-9-3-1-8(2-4-9)11(18)7-19-12-14-15-16-17(12)10-5-6-10/h1-4,10-11,18H,5-7H2.
What are the key properties of 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(4-fluorophenyl)ethanol?
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(4-fluorophenyl)ethanol has a molecular weight of 280.33 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(4-fluorophenyl)ethanol is sourced from PubChem (CID 110883495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).