2-[[4-ethyl-5-(ethylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide

C12H17N5OS3 — CID 2233239

IUPAC2-[[4-ethyl-5-(ethylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
SMILESCCSCc1nnc(SCC(=O)Nc2nccs2)n1CC
InChIInChI=1S/C12H17N5OS3/c1-3-17-9(7-19-4-2)15-16-12(17)21-8-10(18)14-11-13-5-6-20-11/h5-6H,3-4,7-8H2,1-2H3,(H,13,14,18)
InChIKeyYOYXJPATAPZUFH-UHFFFAOYSA-N
MW343.50 g/mol
LogP2.74
Rot. Bonds8

About 2-[[4-ethyl-5-(ethylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide

2-[[4-ethyl-5-(ethylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 2233239) has the molecular formula C12H17N5OS3 and a molecular weight of 343.50 g/mol. Its IUPAC name is 2-[[4-ethyl-5-(ethylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[[4-ethyl-5-(ethylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
PubChem CID2233239
Molecular FormulaC12H17N5OS3
Molecular Weight343.50 g/mol
Exact Mass343.06
IUPAC Name2-[[4-ethyl-5-(ethylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
SMILESCCSCc1nnc(SCC(=O)Nc2nccs2)n1CC
InChIInChI=1S/C12H17N5OS3/c1-3-17-9(7-19-4-2)15-16-12(17)21-8-10(18)14-11-13-5-6-20-11/h5-6H,3-4,7-8H2,1-2H3,(H,13,14,18)
InChIKeyYOYXJPATAPZUFH-UHFFFAOYSA-N
XLogP2.74
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.50
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-ethyl-5-(ethylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[[4-ethyl-5-(ethylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide (CID 2233239) is 2-[[4-ethyl-5-(ethylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[[4-ethyl-5-(ethylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[[4-ethyl-5-(ethylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide is CCSCc1nnc(SCC(=O)Nc2nccs2)n1CC.
What is the InChIKey of 2-[[4-ethyl-5-(ethylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?
The InChIKey is YOYXJPATAPZUFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5OS3/c1-3-17-9(7-19-4-2)15-16-12(17)21-8-10(18)14-11-13-5-6-20-11/h5-6H,3-4,7-8H2,1-2H3,(H,13,14,18).
What are the key properties of 2-[[4-ethyl-5-(ethylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?
2-[[4-ethyl-5-(ethylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 343.50 g/mol, XLogP of 2.74, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-ethyl-5-(ethylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 2233239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).