2-[(4-ethyl-3H-1,2,4-triazol-2-yl)sulfanyl]-5-methylsulfonyl-1,3-thiazole

C8H12N4O2S3 — CID 18708763

IUPAC2-[(4-ethyl-3H-1,2,4-triazol-2-yl)sulfanyl]-5-methylsulfonyl-1,3-thiazole
SMILESCCN1C=NN(Sc2ncc(S(C)(=O)=O)s2)C1
InChIInChI=1S/C8H12N4O2S3/c1-3-11-5-10-12(6-11)16-8-9-4-7(15-8)17(2,13)14/h4-5H,3,6H2,1-2H3
InChIKeyDZXLRROZUVNFAY-UHFFFAOYSA-N
MW292.41 g/mol
LogP1.09
Rot. Bonds4

About 2-[(4-ethyl-3H-1,2,4-triazol-2-yl)sulfanyl]-5-methylsulfonyl-1,3-thiazole

2-[(4-ethyl-3H-1,2,4-triazol-2-yl)sulfanyl]-5-methylsulfonyl-1,3-thiazole (PubChem CID 18708763) has the molecular formula C8H12N4O2S3 and a molecular weight of 292.41 g/mol. Its IUPAC name is 2-[(4-ethyl-3H-1,2,4-triazol-2-yl)sulfanyl]-5-methylsulfonyl-1,3-thiazole.

Molecular Properties

Compound Name2-[(4-ethyl-3H-1,2,4-triazol-2-yl)sulfanyl]-5-methylsulfonyl-1,3-thiazole
PubChem CID18708763
Molecular FormulaC8H12N4O2S3
Molecular Weight292.41 g/mol
Exact Mass292.01
IUPAC Name2-[(4-ethyl-3H-1,2,4-triazol-2-yl)sulfanyl]-5-methylsulfonyl-1,3-thiazole
SMILESCCN1C=NN(Sc2ncc(S(C)(=O)=O)s2)C1
InChIInChI=1S/C8H12N4O2S3/c1-3-11-5-10-12(6-11)16-8-9-4-7(15-8)17(2,13)14/h4-5H,3,6H2,1-2H3
InChIKeyDZXLRROZUVNFAY-UHFFFAOYSA-N
XLogP1.09
TPSA65.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.41
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethyl-3H-1,2,4-triazol-2-yl)sulfanyl]-5-methylsulfonyl-1,3-thiazole?
The IUPAC name of 2-[(4-ethyl-3H-1,2,4-triazol-2-yl)sulfanyl]-5-methylsulfonyl-1,3-thiazole (CID 18708763) is 2-[(4-ethyl-3H-1,2,4-triazol-2-yl)sulfanyl]-5-methylsulfonyl-1,3-thiazole.
What is the SMILES notation for 2-[(4-ethyl-3H-1,2,4-triazol-2-yl)sulfanyl]-5-methylsulfonyl-1,3-thiazole?
The canonical SMILES for 2-[(4-ethyl-3H-1,2,4-triazol-2-yl)sulfanyl]-5-methylsulfonyl-1,3-thiazole is CCN1C=NN(Sc2ncc(S(C)(=O)=O)s2)C1.
What is the InChIKey of 2-[(4-ethyl-3H-1,2,4-triazol-2-yl)sulfanyl]-5-methylsulfonyl-1,3-thiazole?
The InChIKey is DZXLRROZUVNFAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O2S3/c1-3-11-5-10-12(6-11)16-8-9-4-7(15-8)17(2,13)14/h4-5H,3,6H2,1-2H3.
What are the key properties of 2-[(4-ethyl-3H-1,2,4-triazol-2-yl)sulfanyl]-5-methylsulfonyl-1,3-thiazole?
2-[(4-ethyl-3H-1,2,4-triazol-2-yl)sulfanyl]-5-methylsulfonyl-1,3-thiazole has a molecular weight of 292.41 g/mol, XLogP of 1.09, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethyl-3H-1,2,4-triazol-2-yl)sulfanyl]-5-methylsulfonyl-1,3-thiazole is sourced from PubChem (CID 18708763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).