(3S)-3-[[5-(2-methyl-1,3-thiazol-4-yl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]-2,3-dihydrothiophene 1,1-dioxide

C13H13F3N4O2S2 — CID 97435685

IUPAC(3S)-3-[[5-(2-methyl-1,3-thiazol-4-yl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]-2,3-dihydrothiophene 1,1-dioxide
SMILESCc1nc(-c2nc(C[C@H]3C=CS(=O)(=O)C3)n(CC(F)(F)F)n2)cs1
InChIInChI=1S/C13H13F3N4O2S2/c1-8-17-10(5-23-8)12-18-11(20(19-12)7-13(14,15)16)4-9-2-3-24(21,22)6-9/h2-3,5,9H,4,6-7H2,1H3/t9-/m1/s1
InChIKeySBGXKWXBUODSGV-SECBINFHSA-N
MW378.40 g/mol
LogP2.37
Rot. Bonds4

About (3S)-3-[[5-(2-methyl-1,3-thiazol-4-yl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]-2,3-dihydrothiophene 1,1-dioxide

(3S)-3-[[5-(2-methyl-1,3-thiazol-4-yl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]-2,3-dihydrothiophene 1,1-dioxide (PubChem CID 97435685) has the molecular formula C13H13F3N4O2S2 and a molecular weight of 378.40 g/mol. Its IUPAC name is (3S)-3-[[5-(2-methyl-1,3-thiazol-4-yl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]-2,3-dihydrothiophene 1,1-dioxide.

Molecular Properties

Compound Name(3S)-3-[[5-(2-methyl-1,3-thiazol-4-yl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]-2,3-dihydrothiophene 1,1-dioxide
PubChem CID97435685
Molecular FormulaC13H13F3N4O2S2
Molecular Weight378.40 g/mol
Exact Mass378.04
IUPAC Name(3S)-3-[[5-(2-methyl-1,3-thiazol-4-yl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]-2,3-dihydrothiophene 1,1-dioxide
SMILESCc1nc(-c2nc(C[C@H]3C=CS(=O)(=O)C3)n(CC(F)(F)F)n2)cs1
InChIInChI=1S/C13H13F3N4O2S2/c1-8-17-10(5-23-8)12-18-11(20(19-12)7-13(14,15)16)4-9-2-3-24(21,22)6-9/h2-3,5,9H,4,6-7H2,1H3/t9-/m1/s1
InChIKeySBGXKWXBUODSGV-SECBINFHSA-N
XLogP2.37
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.40
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (3S)-3-[[5-(2-methyl-1,3-thiazol-4-yl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]-2,3-dihydrothiophene 1,1-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[5-(2-methyl-1,3-thiazol-4-yl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]-2,3-dihydrothiophene 1,1-dioxide?
The IUPAC name of (3S)-3-[[5-(2-methyl-1,3-thiazol-4-yl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]-2,3-dihydrothiophene 1,1-dioxide (CID 97435685) is (3S)-3-[[5-(2-methyl-1,3-thiazol-4-yl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]-2,3-dihydrothiophene 1,1-dioxide.
What is the SMILES notation for (3S)-3-[[5-(2-methyl-1,3-thiazol-4-yl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]-2,3-dihydrothiophene 1,1-dioxide?
The canonical SMILES for (3S)-3-[[5-(2-methyl-1,3-thiazol-4-yl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]-2,3-dihydrothiophene 1,1-dioxide is Cc1nc(-c2nc(C[C@H]3C=CS(=O)(=O)C3)n(CC(F)(F)F)n2)cs1.
What is the InChIKey of (3S)-3-[[5-(2-methyl-1,3-thiazol-4-yl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]-2,3-dihydrothiophene 1,1-dioxide?
The InChIKey is SBGXKWXBUODSGV-SECBINFHSA-N. The full InChI is InChI=1S/C13H13F3N4O2S2/c1-8-17-10(5-23-8)12-18-11(20(19-12)7-13(14,15)16)4-9-2-3-24(21,22)6-9/h2-3,5,9H,4,6-7H2,1H3/t9-/m1/s1.
What are the key properties of (3S)-3-[[5-(2-methyl-1,3-thiazol-4-yl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]-2,3-dihydrothiophene 1,1-dioxide?
(3S)-3-[[5-(2-methyl-1,3-thiazol-4-yl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]-2,3-dihydrothiophene 1,1-dioxide has a molecular weight of 378.40 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[5-(2-methyl-1,3-thiazol-4-yl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]-2,3-dihydrothiophene 1,1-dioxide is sourced from PubChem (CID 97435685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).