N-butan-2-yl-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C17H22N4OS — CID 3388663

IUPACN-butan-2-yl-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESC=CCn1c(SCC(=O)NC(C)CC)nnc1-c1ccccc1
InChIInChI=1S/C17H22N4OS/c1-4-11-21-16(14-9-7-6-8-10-14)19-20-17(21)23-12-15(22)18-13(3)5-2/h4,6-10,13H,1,5,11-12H2,2-3H3,(H,18,22)
InChIKeyZQNMUPXKGKWQBX-UHFFFAOYSA-N
MW330.46 g/mol
LogP3.14
Rot. Bonds8

About N-butan-2-yl-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-butan-2-yl-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 3388663) has the molecular formula C17H22N4OS and a molecular weight of 330.46 g/mol. Its IUPAC name is N-butan-2-yl-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-butan-2-yl-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID3388663
Molecular FormulaC17H22N4OS
Molecular Weight330.46 g/mol
Exact Mass330.15
IUPAC NameN-butan-2-yl-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESC=CCn1c(SCC(=O)NC(C)CC)nnc1-c1ccccc1
InChIInChI=1S/C17H22N4OS/c1-4-11-21-16(14-9-7-6-8-10-14)19-20-17(21)23-12-15(22)18-13(3)5-2/h4,6-10,13H,1,5,11-12H2,2-3H3,(H,18,22)
InChIKeyZQNMUPXKGKWQBX-UHFFFAOYSA-N
XLogP3.14
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.46
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-pentan-3-yl-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2602694
N-butan-2-yl-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112784474
2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 7876618
2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylethyl]acetamide
CID 2206741
N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7168713
1-methyl-1-[[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiourea
CID 22302201
2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-methoxypropan-2-yl)acetamide
CID 18126715
N-(4-acetylphenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2398672
N-(4-methyl-1,3-thiazol-2-yl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 5163093
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2S)-6-methylheptan-2-yl]acetamide
CID 8883412
N-benzyl-2-[[5-(4-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19730313
methyl (2R,3R)-2-[[2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylpentanoate
CID 9069619

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-butan-2-yl-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 3388663) is N-butan-2-yl-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-butan-2-yl-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-butan-2-yl-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is C=CCn1c(SCC(=O)NC(C)CC)nnc1-c1ccccc1.
What is the InChIKey of N-butan-2-yl-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is ZQNMUPXKGKWQBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4OS/c1-4-11-21-16(14-9-7-6-8-10-14)19-20-17(21)23-12-15(22)18-13(3)5-2/h4,6-10,13H,1,5,11-12H2,2-3H3,(H,18,22).
What are the key properties of N-butan-2-yl-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-butan-2-yl-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 330.46 g/mol, XLogP of 3.14, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 3388663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).