2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide

C12H18N6OS2 — CID 4175786

IUPAC2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide
SMILESCCC(Sc1nncn1C)C(=O)Nc1nnc(C(C)C)s1
InChIInChI=1S/C12H18N6OS2/c1-5-8(20-12-17-13-6-18(12)4)9(19)14-11-16-15-10(21-11)7(2)3/h6-8H,5H2,1-4H3,(H,14,16,19)
InChIKeyJSQMZJYDYTXBQS-UHFFFAOYSA-N
MW326.45 g/mol
LogP2.30
Rot. Bonds6

About 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide

2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide (PubChem CID 4175786) has the molecular formula C12H18N6OS2 and a molecular weight of 326.45 g/mol. Its IUPAC name is 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide.

Molecular Properties

Compound Name2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide
PubChem CID4175786
Molecular FormulaC12H18N6OS2
Molecular Weight326.45 g/mol
Exact Mass326.10
IUPAC Name2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide
SMILESCCC(Sc1nncn1C)C(=O)Nc1nnc(C(C)C)s1
InChIInChI=1S/C12H18N6OS2/c1-5-8(20-12-17-13-6-18(12)4)9(19)14-11-16-15-10(21-11)7(2)3/h6-8H,5H2,1-4H3,(H,14,16,19)
InChIKeyJSQMZJYDYTXBQS-UHFFFAOYSA-N
XLogP2.30
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.45
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[5-[2-(4-Methyl-4H-[1,2,4]triazol-3-ylsulfanyl)butyrylamino]-[1,3,4]thiadiazol-2-yl]acetic acid, ethyl ester
CID 4681808
N-[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 767229
N-(5-propyl-1,3,4-thiadiazol-2-yl)-2-(4H-1,2,4-triazol-3-ylthio)acetamide
CID 2258276
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-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 6468699
2-[(5-Cyclopropyl-4-isopropyl-4H-1,2,4-triazol-3-YL)sulfanyl]-N-(1,3,4-thiadiazol-2-YL)acetamide
CID 6469227
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)propanamide
CID 4106605
N-(5-isobutyl-1,3,4-thiadiazol-2-yl)-2-(4H-1,2,4-triazol-3-ylthio)acetamide
CID 975703
ethyl [5-({[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}amino)-1,3,4-thiadiazol-2-yl]acetate
CID 2171439
N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 3540339
2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
CID 6470582
N-(5-isopropyl-1,3,4-thiadiazol-2-yl)-2-((4-methyl-4H-1,2,4-triazol-3-yl)thio)acetamide
CID 582165

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide?
The IUPAC name of 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide (CID 4175786) is 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide.
What is the SMILES notation for 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide?
The canonical SMILES for 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide is CCC(Sc1nncn1C)C(=O)Nc1nnc(C(C)C)s1.
What is the InChIKey of 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide?
The InChIKey is JSQMZJYDYTXBQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N6OS2/c1-5-8(20-12-17-13-6-18(12)4)9(19)14-11-16-15-10(21-11)7(2)3/h6-8H,5H2,1-4H3,(H,14,16,19).
What are the key properties of 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide?
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide has a molecular weight of 326.45 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide is sourced from PubChem (CID 4175786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).