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

C13H20N6OS2 — CID 2986125

IUPAC2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCCCCc1nc(SCC(=O)Nc2nnc(C(C)C)s2)n[nH]1
InChIInChI=1S/C13H20N6OS2/c1-4-5-6-9-14-12(18-16-9)21-7-10(20)15-13-19-17-11(22-13)8(2)3/h8H,4-7H2,1-3H3,(H,14,16,18)(H,15,19,20)
InChIKeyVTFNENQWHAWJPR-UHFFFAOYSA-N
MW340.48 g/mol
LogP2.85
Rot. Bonds8

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

2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 2986125) has the molecular formula C13H20N6OS2 and a molecular weight of 340.48 g/mol. Its IUPAC name is 2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide
PubChem CID2986125
Molecular FormulaC13H20N6OS2
Molecular Weight340.48 g/mol
Exact Mass340.11
IUPAC Name2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCCCCc1nc(SCC(=O)Nc2nnc(C(C)C)s2)n[nH]1
InChIInChI=1S/C13H20N6OS2/c1-4-5-6-9-14-12(18-16-9)21-7-10(20)15-13-19-17-11(22-13)8(2)3/h8H,4-7H2,1-3H3,(H,14,16,18)(H,15,19,20)
InChIKeyVTFNENQWHAWJPR-UHFFFAOYSA-N
XLogP2.85
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.48
LogP ≤ 52.85
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-ethyl-4H-1,2,4-triazol-3-yl)thio]-N-(5-isobutyl-1,3,4-thiadiazol-2-yl)acetamide
CID 750824
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
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[(5-isobutyl-4H-1,2,4-triazol-3-yl)thio]acetamide
CID 699029
2-[[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 1122122
N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 582062
2-[(5-ethyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 969741
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[(5-ethyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 975045
2-[(5-ethyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 1255829

Frequently Asked Questions

What is the IUPAC name of 2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide?
The IUPAC name of 2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide (CID 2986125) is 2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide.
What is the SMILES notation for 2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide?
The canonical SMILES for 2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide is CCCCc1nc(SCC(=O)Nc2nnc(C(C)C)s2)n[nH]1.
What is the InChIKey of 2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide?
The InChIKey is VTFNENQWHAWJPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N6OS2/c1-4-5-6-9-14-12(18-16-9)21-7-10(20)15-13-19-17-11(22-13)8(2)3/h8H,4-7H2,1-3H3,(H,14,16,18)(H,15,19,20).
What are the key properties of 2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide?
2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide has a molecular weight of 340.48 g/mol, XLogP of 2.85, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide is sourced from PubChem (CID 2986125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).