(3R)-3-[2-(1-ethylbenzimidazol-2-yl)-5-methyl-1,2,4-triazol-3-yl]thiolane 1,1-dioxide

C16H19N5O2S — CID 97117812

IUPAC(3R)-3-[2-(1-ethylbenzimidazol-2-yl)-5-methyl-1,2,4-triazol-3-yl]thiolane 1,1-dioxide
SMILESCCn1c(-n2nc(C)nc2[C@H]2CCS(=O)(=O)C2)nc2ccccc21
InChIInChI=1S/C16H19N5O2S/c1-3-20-14-7-5-4-6-13(14)18-16(20)21-15(17-11(2)19-21)12-8-9-24(22,23)10-12/h4-7,12H,3,8-10H2,1-2H3/t12-/m0/s1
InChIKeyMZTHYABBZHQUGL-LBPRGKRZSA-N
MW345.43 g/mol
LogP1.85
Rot. Bonds3

About (3R)-3-[2-(1-ethylbenzimidazol-2-yl)-5-methyl-1,2,4-triazol-3-yl]thiolane 1,1-dioxide

(3R)-3-[2-(1-ethylbenzimidazol-2-yl)-5-methyl-1,2,4-triazol-3-yl]thiolane 1,1-dioxide (PubChem CID 97117812) has the molecular formula C16H19N5O2S and a molecular weight of 345.43 g/mol. Its IUPAC name is (3R)-3-[2-(1-ethylbenzimidazol-2-yl)-5-methyl-1,2,4-triazol-3-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name(3R)-3-[2-(1-ethylbenzimidazol-2-yl)-5-methyl-1,2,4-triazol-3-yl]thiolane 1,1-dioxide
PubChem CID97117812
Molecular FormulaC16H19N5O2S
Molecular Weight345.43 g/mol
Exact Mass345.13
IUPAC Name(3R)-3-[2-(1-ethylbenzimidazol-2-yl)-5-methyl-1,2,4-triazol-3-yl]thiolane 1,1-dioxide
SMILESCCn1c(-n2nc(C)nc2[C@H]2CCS(=O)(=O)C2)nc2ccccc21
InChIInChI=1S/C16H19N5O2S/c1-3-20-14-7-5-4-6-13(14)18-16(20)21-15(17-11(2)19-21)12-8-9-24(22,23)10-12/h4-7,12H,3,8-10H2,1-2H3/t12-/m0/s1
InChIKeyMZTHYABBZHQUGL-LBPRGKRZSA-N
XLogP1.85
TPSA82.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.43
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-(1-ethylbenzimidazol-2-yl)-5-methyl-1,2,4-triazol-3-yl]thiolane 1,1-dioxide?
The IUPAC name of (3R)-3-[2-(1-ethylbenzimidazol-2-yl)-5-methyl-1,2,4-triazol-3-yl]thiolane 1,1-dioxide (CID 97117812) is (3R)-3-[2-(1-ethylbenzimidazol-2-yl)-5-methyl-1,2,4-triazol-3-yl]thiolane 1,1-dioxide.
What is the SMILES notation for (3R)-3-[2-(1-ethylbenzimidazol-2-yl)-5-methyl-1,2,4-triazol-3-yl]thiolane 1,1-dioxide?
The canonical SMILES for (3R)-3-[2-(1-ethylbenzimidazol-2-yl)-5-methyl-1,2,4-triazol-3-yl]thiolane 1,1-dioxide is CCn1c(-n2nc(C)nc2[C@H]2CCS(=O)(=O)C2)nc2ccccc21.
What is the InChIKey of (3R)-3-[2-(1-ethylbenzimidazol-2-yl)-5-methyl-1,2,4-triazol-3-yl]thiolane 1,1-dioxide?
The InChIKey is MZTHYABBZHQUGL-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H19N5O2S/c1-3-20-14-7-5-4-6-13(14)18-16(20)21-15(17-11(2)19-21)12-8-9-24(22,23)10-12/h4-7,12H,3,8-10H2,1-2H3/t12-/m0/s1.
What are the key properties of (3R)-3-[2-(1-ethylbenzimidazol-2-yl)-5-methyl-1,2,4-triazol-3-yl]thiolane 1,1-dioxide?
(3R)-3-[2-(1-ethylbenzimidazol-2-yl)-5-methyl-1,2,4-triazol-3-yl]thiolane 1,1-dioxide has a molecular weight of 345.43 g/mol, XLogP of 1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[2-(1-ethylbenzimidazol-2-yl)-5-methyl-1,2,4-triazol-3-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 97117812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).