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

C9H12F3N3OS — CID 99855152

IUPAC(2S)-3-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,1,1-trifluoropropan-2-ol
SMILESCc1nnc(SC[C@@H](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/t7-/m1/s1
InChIKeyLUHNFZZJEYGQKU-SSDOTTSWSA-N
MW267.28 g/mol
LogP1.94
Rot. Bonds4

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

(2S)-3-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,1,1-trifluoropropan-2-ol (PubChem CID 99855152) has the molecular formula C9H12F3N3OS and a molecular weight of 267.28 g/mol. Its IUPAC name is (2S)-3-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name(2S)-3-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,1,1-trifluoropropan-2-ol
PubChem CID99855152
Molecular FormulaC9H12F3N3OS
Molecular Weight267.28 g/mol
Exact Mass267.07
IUPAC Name(2S)-3-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,1,1-trifluoropropan-2-ol
SMILESCc1nnc(SC[C@@H](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/t7-/m1/s1
InChIKeyLUHNFZZJEYGQKU-SSDOTTSWSA-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

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

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Launch Full Analysis

Related Compounds

(2R)-3-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,1,1-trifluoropropan-2-ol
CID 99855153
(2R)-3-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-1,1,1-trifluoropropan-2-ol
CID 99704502
1-(4-chlorophenoxy)-3-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
CID 75858586
3-(1-cyclopentyltetrazol-5-yl)sulfanyl-1,1,1-trifluoropropan-2-ol
CID 63901665
4-cyclopropyl-3-methyl-5-propan-2-ylsulfanyl-1,2,4-triazole
CID 130719695
(2R)-1-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-naphthalen-2-yloxypropan-2-ol
CID 52503254
N-cyclopropyl-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 9377646
2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-hydroxyphenyl)ethanone
CID 9378001
(2S)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-ethylpropanamide
CID 9377886
2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-(4-methylphenyl)propyl]acetamide
CID 8723578
4-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(4-propan-2-ylphenyl)-1,3-thiazole
CID 8723527
4-cyclohexyl-3-[[4-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]methylsulfanyl]-5-methyl-1,2,4-triazole
CID 16516707

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of (2S)-3-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,1,1-trifluoropropan-2-ol (CID 99855152) is (2S)-3-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for (2S)-3-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for (2S)-3-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,1,1-trifluoropropan-2-ol is Cc1nnc(SC[C@@H](O)C(F)(F)F)n1C1CC1.
What is the InChIKey of (2S)-3-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,1,1-trifluoropropan-2-ol?
The InChIKey is LUHNFZZJEYGQKU-SSDOTTSWSA-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/t7-/m1/s1.
What are the key properties of (2S)-3-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,1,1-trifluoropropan-2-ol?
(2S)-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 (2S)-3-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 99855152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).