N-(3,3-dimethylbutan-2-yl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide

C13H24N4OS — CID 91642666

IUPACN-(3,3-dimethylbutan-2-yl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
SMILESCCCc1n[nH]c(=S)n1CC(=O)NC(C)C(C)(C)C
InChIInChI=1S/C13H24N4OS/c1-6-7-10-15-16-12(19)17(10)8-11(18)14-9(2)13(3,4)5/h9H,6-8H2,1-5H3,(H,14,18)(H,16,19)
InChIKeyJLQMUAMVVCOVCI-UHFFFAOYSA-N
MW284.43 g/mol
LogP2.44
Rot. Bonds5

About N-(3,3-dimethylbutan-2-yl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide

N-(3,3-dimethylbutan-2-yl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide (PubChem CID 91642666) has the molecular formula C13H24N4OS and a molecular weight of 284.43 g/mol. Its IUPAC name is N-(3,3-dimethylbutan-2-yl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide.

Molecular Properties

Compound NameN-(3,3-dimethylbutan-2-yl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
PubChem CID91642666
Molecular FormulaC13H24N4OS
Molecular Weight284.43 g/mol
Exact Mass284.17
IUPAC NameN-(3,3-dimethylbutan-2-yl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
SMILESCCCc1n[nH]c(=S)n1CC(=O)NC(C)C(C)(C)C
InChIInChI=1S/C13H24N4OS/c1-6-7-10-15-16-12(19)17(10)8-11(18)14-9(2)13(3,4)5/h9H,6-8H2,1-5H3,(H,14,18)(H,16,19)
InChIKeyJLQMUAMVVCOVCI-UHFFFAOYSA-N
XLogP2.44
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.43
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3,3-dimethylbutan-2-yl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide?
The IUPAC name of N-(3,3-dimethylbutan-2-yl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide (CID 91642666) is N-(3,3-dimethylbutan-2-yl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide.
What is the SMILES notation for N-(3,3-dimethylbutan-2-yl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide?
The canonical SMILES for N-(3,3-dimethylbutan-2-yl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide is CCCc1n[nH]c(=S)n1CC(=O)NC(C)C(C)(C)C.
What is the InChIKey of N-(3,3-dimethylbutan-2-yl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide?
The InChIKey is JLQMUAMVVCOVCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4OS/c1-6-7-10-15-16-12(19)17(10)8-11(18)14-9(2)13(3,4)5/h9H,6-8H2,1-5H3,(H,14,18)(H,16,19).
What are the key properties of N-(3,3-dimethylbutan-2-yl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide?
N-(3,3-dimethylbutan-2-yl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide has a molecular weight of 284.43 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dimethylbutan-2-yl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide is sourced from PubChem (CID 91642666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).