2-[[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide

C11H16N6OS2 — CID 1122122

IUPAC2-[[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCc1nnc(NC(=O)CSc2n[nH]c(CC(C)C)n2)s1
InChIInChI=1S/C11H16N6OS2/c1-6(2)4-8-12-10(16-15-8)19-5-9(18)13-11-17-14-7(3)20-11/h6H,4-5H2,1-3H3,(H,12,15,16)(H,13,17,18)
InChIKeyIIPDHDLKDCJEAL-UHFFFAOYSA-N
MW312.42 g/mol
LogP1.89
Rot. Bonds6

About 2-[[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide

2-[[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 1122122) has the molecular formula C11H16N6OS2 and a molecular weight of 312.42 g/mol. Its IUPAC name is 2-[[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
PubChem CID1122122
Molecular FormulaC11H16N6OS2
Molecular Weight312.42 g/mol
Exact Mass312.08
IUPAC Name2-[[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCc1nnc(NC(=O)CSc2n[nH]c(CC(C)C)n2)s1
InChIInChI=1S/C11H16N6OS2/c1-6(2)4-8-12-10(16-15-8)19-5-9(18)13-11-17-14-7(3)20-11/h6H,4-5H2,1-3H3,(H,12,15,16)(H,13,17,18)
InChIKeyIIPDHDLKDCJEAL-UHFFFAOYSA-N
XLogP1.89
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-[(5-butyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2215160
N-(5-Isopropyl-[1,3,4]thiadiazol-2-yl)-2-(5-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 6492034
N-(5-isobutyl-1,3,4-thiadiazol-2-yl)-2-[(5-isobutyl-4H-1,2,4-triazol-3-yl)thio]acetamide
CID 1303437
2-[(5-cyclopropyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 6467826
2-[(5-ethyl-4H-1,2,4-triazol-3-yl)thio]-N-(5-isobutyl-1,3,4-thiadiazol-2-yl)acetamide
CID 750824
2-[(5-butyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]acetamide
CID 2986125
N-(5-isobutyl-1,3,4-thiadiazol-2-yl)-2-(4H-1,2,4-triazol-3-ylthio)acetamide
CID 975703
2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
CID 6470582
2-(5-Ethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-(5-isopropyl-[1,3,4]thiadiazol-2-yl)-acetamide
CID 6492035
2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 1238478
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[(5-isobutyl-4H-1,2,4-triazol-3-yl)thio]acetamide
CID 699029
N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 582062

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide?
The IUPAC name of 2-[[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide (CID 1122122) is 2-[[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide.
What is the SMILES notation for 2-[[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide?
The canonical SMILES for 2-[[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide is Cc1nnc(NC(=O)CSc2n[nH]c(CC(C)C)n2)s1.
What is the InChIKey of 2-[[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide?
The InChIKey is IIPDHDLKDCJEAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N6OS2/c1-6(2)4-8-12-10(16-15-8)19-5-9(18)13-11-17-14-7(3)20-11/h6H,4-5H2,1-3H3,(H,12,15,16)(H,13,17,18).
What are the key properties of 2-[[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide?
2-[[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide has a molecular weight of 312.42 g/mol, XLogP of 1.89, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide is sourced from PubChem (CID 1122122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).