N-(3-butoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C15H20N4O2S — CID 2274746

IUPACN-(3-butoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCCCOc1cccc(NC(=O)CSc2nncn2C)c1
InChIInChI=1S/C15H20N4O2S/c1-3-4-8-21-13-7-5-6-12(9-13)17-14(20)10-22-15-18-16-11-19(15)2/h5-7,9,11H,3-4,8,10H2,1-2H3,(H,17,20)
InChIKeyYJWVALHSOBNBPI-UHFFFAOYSA-N
MW320.42 g/mol
LogP2.72
Rot. Bonds8

About N-(3-butoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-(3-butoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 2274746) has the molecular formula C15H20N4O2S and a molecular weight of 320.42 g/mol. Its IUPAC name is N-(3-butoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-butoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID2274746
Molecular FormulaC15H20N4O2S
Molecular Weight320.42 g/mol
Exact Mass320.13
IUPAC NameN-(3-butoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCCCOc1cccc(NC(=O)CSc2nncn2C)c1
InChIInChI=1S/C15H20N4O2S/c1-3-4-8-21-13-7-5-6-12(9-13)17-14(20)10-22-15-18-16-11-19(15)2/h5-7,9,11H,3-4,8,10H2,1-2H3,(H,17,20)
InChIKeyYJWVALHSOBNBPI-UHFFFAOYSA-N
XLogP2.72
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.42
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 861219
N-(4-methoxyphenyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 847552
N-(4-butoxyphenyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 2164243
N-(2-Methoxyphenyl)-2-(1H-1,2,4-triazol-3-ylthio)acetamide
CID 2254375
N-(4-methoxyphenyl)-2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 670664
N-(4-ethoxyphenyl)-2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 677402
N-(4-ethoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 707638
N-(2-methoxyphenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2573256
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4,5-trimethoxyphenyl)acetamide
CID 1259970
2-(4-Amino-4H-[1,2,4]triazol-3-ylsulfanyl)-N-(3-ethoxy-phenyl)-acetamide
CID 653782
N-(3,5-Dimethoxy-phenyl)-2-(1-ethyl-1H-tetrazol-5-ylsulfanyl)-acetamide
CID 655782
N-(3-methoxyphenyl)-5-oxo-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3]thiazine-7-carboxamide
CID 661822

Frequently Asked Questions

What is the IUPAC name of N-(3-butoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(3-butoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 2274746) is N-(3-butoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(3-butoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(3-butoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is CCCCOc1cccc(NC(=O)CSc2nncn2C)c1.
What is the InChIKey of N-(3-butoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is YJWVALHSOBNBPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2S/c1-3-4-8-21-13-7-5-6-12(9-13)17-14(20)10-22-15-18-16-11-19(15)2/h5-7,9,11H,3-4,8,10H2,1-2H3,(H,17,20).
What are the key properties of N-(3-butoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(3-butoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 320.42 g/mol, XLogP of 2.72, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-butoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 2274746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).