2-[[5-cyclopropyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C10H12F3N3O2S — CID 63227232

IUPAC2-[[5-cyclopropyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(C2CC2)n1CCC(F)(F)F
InChIInChI=1S/C10H12F3N3O2S/c11-10(12,13)3-4-16-8(6-1-2-6)14-15-9(16)19-5-7(17)18/h6H,1-5H2,(H,17,18)
InChIKeyMUSDYQQDQWVOTH-UHFFFAOYSA-N
MW295.29 g/mol
LogP2.28
Rot. Bonds6

About 2-[[5-cyclopropyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[5-cyclopropyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 63227232) has the molecular formula C10H12F3N3O2S and a molecular weight of 295.29 g/mol. Its IUPAC name is 2-[[5-cyclopropyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-cyclopropyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID63227232
Molecular FormulaC10H12F3N3O2S
Molecular Weight295.29 g/mol
Exact Mass295.06
IUPAC Name2-[[5-cyclopropyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(C2CC2)n1CCC(F)(F)F
InChIInChI=1S/C10H12F3N3O2S/c11-10(12,13)3-4-16-8(6-1-2-6)14-15-9(16)19-5-7(17)18/h6H,1-5H2,(H,17,18)
InChIKeyMUSDYQQDQWVOTH-UHFFFAOYSA-N
XLogP2.28
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[5-cyclopropyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4-Ethyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 1451227
2-[3-(Difluoromethylsulfanyl)-5-propyl-1,2,4-triazol-4-yl]acetic acid
CID 16783050
2-[[5-Cyclopropyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29074935
2-[[5-Propan-2-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29074937
2-[[5-Propyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29074939
2-[[5-Ethyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29074941
2-[[5-Methyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29074943
2-[[4-Ethyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 52147470
2-[[4-Propan-2-yl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 52147557
2-[[5-Propyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 55176303
3-[(4,5-Dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-4,4,4-trifluorobutanoic acid
CID 63099266
2-[[5-Ethyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 63227185

Frequently Asked Questions

What is the IUPAC name of 2-[[5-cyclopropyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-cyclopropyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 63227232) is 2-[[5-cyclopropyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-cyclopropyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-cyclopropyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is O=C(O)CSc1nnc(C2CC2)n1CCC(F)(F)F.
What is the InChIKey of 2-[[5-cyclopropyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is MUSDYQQDQWVOTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3O2S/c11-10(12,13)3-4-16-8(6-1-2-6)14-15-9(16)19-5-7(17)18/h6H,1-5H2,(H,17,18).
What are the key properties of 2-[[5-cyclopropyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-cyclopropyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 295.29 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-cyclopropyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 63227232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).