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

C16H22N4O2S — CID 2274966

IUPACN-(3-butoxyphenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCCCCOc1cccc(NC(=O)CCSc2nncn2C)c1
InChIInChI=1S/C16H22N4O2S/c1-3-4-9-22-14-7-5-6-13(11-14)18-15(21)8-10-23-16-19-17-12-20(16)2/h5-7,11-12H,3-4,8-10H2,1-2H3,(H,18,21)
InChIKeyOBQBZMLGPVNALJ-UHFFFAOYSA-N
MW334.44 g/mol
LogP3.11
Rot. Bonds9

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

N-(3-butoxyphenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 2274966) has the molecular formula C16H22N4O2S and a molecular weight of 334.44 g/mol. Its IUPAC name is N-(3-butoxyphenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound NameN-(3-butoxyphenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID2274966
Molecular FormulaC16H22N4O2S
Molecular Weight334.44 g/mol
Exact Mass334.15
IUPAC NameN-(3-butoxyphenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCCCCOc1cccc(NC(=O)CCSc2nncn2C)c1
InChIInChI=1S/C16H22N4O2S/c1-3-4-9-22-14-7-5-6-13(11-14)18-15(21)8-10-23-16-19-17-12-20(16)2/h5-7,11-12H,3-4,8-10H2,1-2H3,(H,18,21)
InChIKeyOBQBZMLGPVNALJ-UHFFFAOYSA-N
XLogP3.11
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 53.11
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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Frequently Asked Questions

What is the IUPAC name of N-(3-butoxyphenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of N-(3-butoxyphenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 2274966) is N-(3-butoxyphenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for N-(3-butoxyphenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for N-(3-butoxyphenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is CCCCOc1cccc(NC(=O)CCSc2nncn2C)c1.
What is the InChIKey of N-(3-butoxyphenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is OBQBZMLGPVNALJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2S/c1-3-4-9-22-14-7-5-6-13(11-14)18-15(21)8-10-23-16-19-17-12-20(16)2/h5-7,11-12H,3-4,8-10H2,1-2H3,(H,18,21).
What are the key properties of N-(3-butoxyphenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
N-(3-butoxyphenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 334.44 g/mol, XLogP of 3.11, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-butoxyphenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 2274966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).