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

C15H20N4O3S — CID 40689167

IUPAC2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide
SMILESCCCCn1c(SCC(=O)Nc2cccc(OC)c2)n[nH]c1=O
InChIInChI=1S/C15H20N4O3S/c1-3-4-8-19-14(21)17-18-15(19)23-10-13(20)16-11-6-5-7-12(9-11)22-2/h5-7,9H,3-4,8,10H2,1-2H3,(H,16,20)(H,17,21)
InChIKeyVZWRKNCVJLOZSS-UHFFFAOYSA-N
MW336.42 g/mol
LogP2.11
Rot. Bonds8

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

2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide (PubChem CID 40689167) has the molecular formula C15H20N4O3S and a molecular weight of 336.42 g/mol. Its IUPAC name is 2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide
PubChem CID40689167
Molecular FormulaC15H20N4O3S
Molecular Weight336.42 g/mol
Exact Mass336.13
IUPAC Name2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide
SMILESCCCCn1c(SCC(=O)Nc2cccc(OC)c2)n[nH]c1=O
InChIInChI=1S/C15H20N4O3S/c1-3-4-8-19-14(21)17-18-15(19)23-10-13(20)16-11-6-5-7-12(9-11)22-2/h5-7,9H,3-4,8,10H2,1-2H3,(H,16,20)(H,17,21)
InChIKeyVZWRKNCVJLOZSS-UHFFFAOYSA-N
XLogP2.11
TPSA89.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-iodophenyl)acetamide
CID 32508355
N-(3-chlorophenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2576774
N-(4-methoxy-2-nitrophenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4008251
N-cyclopropyl-3-[[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 42089123
2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenoxyphenyl)acetamide
CID 4885353
N-acetyl-2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 9377328
3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 78966117
N-[(3-methoxyphenyl)methyl]-N-methyl-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8630308
N'-acetyl-2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetohydrazide
CID 9377363
N-(2,5-dimethoxyphenyl)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7445854
N-[4-(2-chlorophenoxy)phenyl]-2-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41471933
N-(3-butoxyphenyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide
CID 3855458

Frequently Asked Questions

What is the IUPAC name of 2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide?
The IUPAC name of 2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide (CID 40689167) is 2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide?
The canonical SMILES for 2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide is CCCCn1c(SCC(=O)Nc2cccc(OC)c2)n[nH]c1=O.
What is the InChIKey of 2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide?
The InChIKey is VZWRKNCVJLOZSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O3S/c1-3-4-8-19-14(21)17-18-15(19)23-10-13(20)16-11-6-5-7-12(9-11)22-2/h5-7,9H,3-4,8,10H2,1-2H3,(H,16,20)(H,17,21).
What are the key properties of 2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide?
2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide has a molecular weight of 336.42 g/mol, XLogP of 2.11, 8 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-(3-methoxyphenyl)acetamide is sourced from PubChem (CID 40689167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).