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

C12H22N4O3S — CID 18129017

IUPAC2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1-methoxypropan-2-yl)acetamide
SMILESCCCCn1c(SCC(=O)NC(C)COC)n[nH]c1=O
InChIInChI=1S/C12H22N4O3S/c1-4-5-6-16-11(18)14-15-12(16)20-8-10(17)13-9(2)7-19-3/h9H,4-8H2,1-3H3,(H,13,17)(H,14,18)
InChIKeyCSGFQPXGOJAPJT-UHFFFAOYSA-N
MW302.40 g/mol
LogP0.61
Rot. Bonds9

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

2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1-methoxypropan-2-yl)acetamide (PubChem CID 18129017) has the molecular formula C12H22N4O3S and a molecular weight of 302.40 g/mol. Its IUPAC name is 2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1-methoxypropan-2-yl)acetamide.

Molecular Properties

Compound Name2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1-methoxypropan-2-yl)acetamide
PubChem CID18129017
Molecular FormulaC12H22N4O3S
Molecular Weight302.40 g/mol
Exact Mass302.14
IUPAC Name2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1-methoxypropan-2-yl)acetamide
SMILESCCCCn1c(SCC(=O)NC(C)COC)n[nH]c1=O
InChIInChI=1S/C12H22N4O3S/c1-4-5-6-16-11(18)14-15-12(16)20-8-10(17)13-9(2)7-19-3/h9H,4-8H2,1-3H3,(H,13,17)(H,14,18)
InChIKeyCSGFQPXGOJAPJT-UHFFFAOYSA-N
XLogP0.61
TPSA89.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1-methoxypropan-2-yl)acetamide with MolForge

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Related Compounds

N-cyclopentyl-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 16310335
2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-propylacetamide
CID 18202056
2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-ethylacetamide
CID 25667197
N-butan-2-yl-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 42884178
N-cyclohexyl-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2576802
(2S)-N-cyclopentyl-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2650378
(2R)-N-cyclopentyl-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2650379
4-cyclopropyl-3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1H-1,2,4-triazol-5-one
CID 2814158
N-[(2R)-3-methylbutan-2-yl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7455493
2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-pentan-3-ylacetamide
CID 7455556
2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(2R)-pentan-2-yl]acetamide
CID 7455566
2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(2S)-pentan-2-yl]acetamide
CID 7455569

Frequently Asked Questions

What is the IUPAC name of 2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1-methoxypropan-2-yl)acetamide?
The IUPAC name of 2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1-methoxypropan-2-yl)acetamide (CID 18129017) is 2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1-methoxypropan-2-yl)acetamide.
What is the SMILES notation for 2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1-methoxypropan-2-yl)acetamide?
The canonical SMILES for 2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1-methoxypropan-2-yl)acetamide is CCCCn1c(SCC(=O)NC(C)COC)n[nH]c1=O.
What is the InChIKey of 2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1-methoxypropan-2-yl)acetamide?
The InChIKey is CSGFQPXGOJAPJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O3S/c1-4-5-6-16-11(18)14-15-12(16)20-8-10(17)13-9(2)7-19-3/h9H,4-8H2,1-3H3,(H,13,17)(H,14,18).
What are the key properties of 2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1-methoxypropan-2-yl)acetamide?
2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1-methoxypropan-2-yl)acetamide has a molecular weight of 302.40 g/mol, XLogP of 0.61, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1-methoxypropan-2-yl)acetamide is sourced from PubChem (CID 18129017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).