3-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,1,1-trifluoropropan-2-ol

C9H12F3N3OS — CID 86792534

IUPAC3-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,1,1-trifluoropropan-2-ol
SMILESCc1nnc(SCC(O)C(F)(F)F)n1C1CC1
InChIInChI=1S/C9H12F3N3OS/c1-5-13-14-8(15(5)6-2-3-6)17-4-7(16)9(10,11)12/h6-7,16H,2-4H2,1H3
InChIKeyLUHNFZZJEYGQKU-UHFFFAOYSA-N
MW267.28 g/mol
LogP1.94
Rot. Bonds4

About 3-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,1,1-trifluoropropan-2-ol

3-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,1,1-trifluoropropan-2-ol (PubChem CID 86792534) has the molecular formula C9H12F3N3OS and a molecular weight of 267.28 g/mol. Its IUPAC name is 3-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name3-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,1,1-trifluoropropan-2-ol
PubChem CID86792534
Molecular FormulaC9H12F3N3OS
Molecular Weight267.28 g/mol
Exact Mass267.07
IUPAC Name3-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,1,1-trifluoropropan-2-ol
SMILESCc1nnc(SCC(O)C(F)(F)F)n1C1CC1
InChIInChI=1S/C9H12F3N3OS/c1-5-13-14-8(15(5)6-2-3-6)17-4-7(16)9(10,11)12/h6-7,16H,2-4H2,1H3
InChIKeyLUHNFZZJEYGQKU-UHFFFAOYSA-N
XLogP1.94
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 3-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,1,1-trifluoropropan-2-ol (CID 86792534) is 3-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 3-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 3-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,1,1-trifluoropropan-2-ol is Cc1nnc(SCC(O)C(F)(F)F)n1C1CC1.
What is the InChIKey of 3-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,1,1-trifluoropropan-2-ol?
The InChIKey is LUHNFZZJEYGQKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3OS/c1-5-13-14-8(15(5)6-2-3-6)17-4-7(16)9(10,11)12/h6-7,16H,2-4H2,1H3.
What are the key properties of 3-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,1,1-trifluoropropan-2-ol?
3-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,1,1-trifluoropropan-2-ol has a molecular weight of 267.28 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 86792534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).