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

C8H10N4O2S3 — CID 18708685

IUPAC2-[(3-ethyl-1,2,4-triazol-1-yl)sulfanyl]-5-methylsulfonyl-1,3-thiazole
SMILESCCc1ncn(Sc2ncc(S(C)(=O)=O)s2)n1
InChIInChI=1S/C8H10N4O2S3/c1-3-6-10-5-12(11-6)16-8-9-4-7(15-8)17(2,13)14/h4-5H,3H2,1-2H3
InChIKeyHXFXIXIZFPPUOE-UHFFFAOYSA-N
MW290.40 g/mol
LogP1.26
Rot. Bonds4

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

2-[(3-ethyl-1,2,4-triazol-1-yl)sulfanyl]-5-methylsulfonyl-1,3-thiazole (PubChem CID 18708685) has the molecular formula C8H10N4O2S3 and a molecular weight of 290.40 g/mol. Its IUPAC name is 2-[(3-ethyl-1,2,4-triazol-1-yl)sulfanyl]-5-methylsulfonyl-1,3-thiazole.

Molecular Properties

Compound Name2-[(3-ethyl-1,2,4-triazol-1-yl)sulfanyl]-5-methylsulfonyl-1,3-thiazole
PubChem CID18708685
Molecular FormulaC8H10N4O2S3
Molecular Weight290.40 g/mol
Exact Mass290.00
IUPAC Name2-[(3-ethyl-1,2,4-triazol-1-yl)sulfanyl]-5-methylsulfonyl-1,3-thiazole
SMILESCCc1ncn(Sc2ncc(S(C)(=O)=O)s2)n1
InChIInChI=1S/C8H10N4O2S3/c1-3-6-10-5-12(11-6)16-8-9-4-7(15-8)17(2,13)14/h4-5H,3H2,1-2H3
InChIKeyHXFXIXIZFPPUOE-UHFFFAOYSA-N
XLogP1.26
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.40
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethyl-1,2,4-triazol-1-yl)sulfanyl]-5-methylsulfonyl-1,3-thiazole?
The IUPAC name of 2-[(3-ethyl-1,2,4-triazol-1-yl)sulfanyl]-5-methylsulfonyl-1,3-thiazole (CID 18708685) is 2-[(3-ethyl-1,2,4-triazol-1-yl)sulfanyl]-5-methylsulfonyl-1,3-thiazole.
What is the SMILES notation for 2-[(3-ethyl-1,2,4-triazol-1-yl)sulfanyl]-5-methylsulfonyl-1,3-thiazole?
The canonical SMILES for 2-[(3-ethyl-1,2,4-triazol-1-yl)sulfanyl]-5-methylsulfonyl-1,3-thiazole is CCc1ncn(Sc2ncc(S(C)(=O)=O)s2)n1.
What is the InChIKey of 2-[(3-ethyl-1,2,4-triazol-1-yl)sulfanyl]-5-methylsulfonyl-1,3-thiazole?
The InChIKey is HXFXIXIZFPPUOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4O2S3/c1-3-6-10-5-12(11-6)16-8-9-4-7(15-8)17(2,13)14/h4-5H,3H2,1-2H3.
What are the key properties of 2-[(3-ethyl-1,2,4-triazol-1-yl)sulfanyl]-5-methylsulfonyl-1,3-thiazole?
2-[(3-ethyl-1,2,4-triazol-1-yl)sulfanyl]-5-methylsulfonyl-1,3-thiazole has a molecular weight of 290.40 g/mol, XLogP of 1.26, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethyl-1,2,4-triazol-1-yl)sulfanyl]-5-methylsulfonyl-1,3-thiazole is sourced from PubChem (CID 18708685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).