N-(3-methylbutylcarbamoyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide

C13H23N5O3S — CID 2576681

IUPACN-(3-methylbutylcarbamoyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCCn1c(SCC(=O)NC(=O)NCCC(C)C)n[nH]c1=O
InChIInChI=1S/C13H23N5O3S/c1-4-7-18-12(21)16-17-13(18)22-8-10(19)15-11(20)14-6-5-9(2)3/h9H,4-8H2,1-3H3,(H,16,21)(H2,14,15,19,20)
InChIKeyJAKFUHSLINRIIH-UHFFFAOYSA-N
MW329.43 g/mol
LogP0.95
Rot. Bonds8

About N-(3-methylbutylcarbamoyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-(3-methylbutylcarbamoyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 2576681) has the molecular formula C13H23N5O3S and a molecular weight of 329.43 g/mol. Its IUPAC name is N-(3-methylbutylcarbamoyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-methylbutylcarbamoyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID2576681
Molecular FormulaC13H23N5O3S
Molecular Weight329.43 g/mol
Exact Mass329.15
IUPAC NameN-(3-methylbutylcarbamoyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCCn1c(SCC(=O)NC(=O)NCCC(C)C)n[nH]c1=O
InChIInChI=1S/C13H23N5O3S/c1-4-7-18-12(21)16-17-13(18)22-8-10(19)15-11(20)14-6-5-9(2)3/h9H,4-8H2,1-3H3,(H,16,21)(H2,14,15,19,20)
InChIKeyJAKFUHSLINRIIH-UHFFFAOYSA-N
XLogP0.95
TPSA108.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutylcarbamoyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(3-methylbutylcarbamoyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 2576681) is N-(3-methylbutylcarbamoyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(3-methylbutylcarbamoyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(3-methylbutylcarbamoyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is CCCn1c(SCC(=O)NC(=O)NCCC(C)C)n[nH]c1=O.
What is the InChIKey of N-(3-methylbutylcarbamoyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is JAKFUHSLINRIIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5O3S/c1-4-7-18-12(21)16-17-13(18)22-8-10(19)15-11(20)14-6-5-9(2)3/h9H,4-8H2,1-3H3,(H,16,21)(H2,14,15,19,20).
What are the key properties of N-(3-methylbutylcarbamoyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(3-methylbutylcarbamoyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 329.43 g/mol, XLogP of 0.95, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutylcarbamoyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 2576681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).