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

C12H17N5OS3 — CID 91792961

IUPAC2-(2-ethylsulfanyl-1,3-thiazol-4-yl)-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide
SMILESCCSc1nc(CC(=O)NCCSc2n[nH]c(C)n2)cs1
InChIInChI=1S/C12H17N5OS3/c1-3-19-12-15-9(7-21-12)6-10(18)13-4-5-20-11-14-8(2)16-17-11/h7H,3-6H2,1-2H3,(H,13,18)(H,14,16,17)
InChIKeyBEEWUICEXSVOOK-UHFFFAOYSA-N
MW343.50 g/mol
LogP2.13
Rot. Bonds8

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

2-(2-ethylsulfanyl-1,3-thiazol-4-yl)-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide (PubChem CID 91792961) has the molecular formula C12H17N5OS3 and a molecular weight of 343.50 g/mol. Its IUPAC name is 2-(2-ethylsulfanyl-1,3-thiazol-4-yl)-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide.

Molecular Properties

Compound Name2-(2-ethylsulfanyl-1,3-thiazol-4-yl)-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide
PubChem CID91792961
Molecular FormulaC12H17N5OS3
Molecular Weight343.50 g/mol
Exact Mass343.06
IUPAC Name2-(2-ethylsulfanyl-1,3-thiazol-4-yl)-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide
SMILESCCSc1nc(CC(=O)NCCSc2n[nH]c(C)n2)cs1
InChIInChI=1S/C12H17N5OS3/c1-3-19-12-15-9(7-21-12)6-10(18)13-4-5-20-11-14-8(2)16-17-11/h7H,3-6H2,1-2H3,(H,13,18)(H,14,16,17)
InChIKeyBEEWUICEXSVOOK-UHFFFAOYSA-N
XLogP2.13
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.50
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylsulfanyl-1,3-thiazol-4-yl)-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide?
The IUPAC name of 2-(2-ethylsulfanyl-1,3-thiazol-4-yl)-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide (CID 91792961) is 2-(2-ethylsulfanyl-1,3-thiazol-4-yl)-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide.
What is the SMILES notation for 2-(2-ethylsulfanyl-1,3-thiazol-4-yl)-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide?
The canonical SMILES for 2-(2-ethylsulfanyl-1,3-thiazol-4-yl)-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide is CCSc1nc(CC(=O)NCCSc2n[nH]c(C)n2)cs1.
What is the InChIKey of 2-(2-ethylsulfanyl-1,3-thiazol-4-yl)-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide?
The InChIKey is BEEWUICEXSVOOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5OS3/c1-3-19-12-15-9(7-21-12)6-10(18)13-4-5-20-11-14-8(2)16-17-11/h7H,3-6H2,1-2H3,(H,13,18)(H,14,16,17).
What are the key properties of 2-(2-ethylsulfanyl-1,3-thiazol-4-yl)-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide?
2-(2-ethylsulfanyl-1,3-thiazol-4-yl)-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide has a molecular weight of 343.50 g/mol, XLogP of 2.13, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylsulfanyl-1,3-thiazol-4-yl)-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide is sourced from PubChem (CID 91792961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).