2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-3-methylbutan-2-yl]acetamide

C19H26N4O2S — CID 7813708

IUPAC2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-3-methylbutan-2-yl]acetamide
SMILESC=CCn1c(SCC(=O)N[C@@H](C)C(C)C)nnc1-c1ccc(OC)cc1
InChIInChI=1S/C19H26N4O2S/c1-6-11-23-18(15-7-9-16(25-5)10-8-15)21-22-19(23)26-12-17(24)20-14(4)13(2)3/h6-10,13-14H,1,11-12H2,2-5H3,(H,20,24)/t14-/m0/s1
InChIKeyUDJCOXZOMDGNPZ-AWEZNQCLSA-N
MW374.51 g/mol
LogP3.39
Rot. Bonds9

About 2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-3-methylbutan-2-yl]acetamide

2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-3-methylbutan-2-yl]acetamide (PubChem CID 7813708) has the molecular formula C19H26N4O2S and a molecular weight of 374.51 g/mol. Its IUPAC name is 2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-3-methylbutan-2-yl]acetamide.

Molecular Properties

Compound Name2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-3-methylbutan-2-yl]acetamide
PubChem CID7813708
Molecular FormulaC19H26N4O2S
Molecular Weight374.51 g/mol
Exact Mass374.18
IUPAC Name2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-3-methylbutan-2-yl]acetamide
SMILESC=CCn1c(SCC(=O)N[C@@H](C)C(C)C)nnc1-c1ccc(OC)cc1
InChIInChI=1S/C19H26N4O2S/c1-6-11-23-18(15-7-9-16(25-5)10-8-15)21-22-19(23)26-12-17(24)20-14(4)13(2)3/h6-10,13-14H,1,11-12H2,2-5H3,(H,20,24)/t14-/m0/s1
InChIKeyUDJCOXZOMDGNPZ-AWEZNQCLSA-N
XLogP3.39
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 7813220
2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-2-phenylpropyl]acetamide
CID 7813719
2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-2-phenylpropyl]acetamide
CID 7813721
N-(2,6-dimethylphenyl)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1328500
1-(4-methoxyphenyl)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1248029
N-cyclooctyl-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112782505
N-(2-methoxyphenyl)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2203372
N-[2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-methylpyrrole-2-carboxamide
CID 7897553
dimethyl 5-[[2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate
CID 19730865
(2R)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide
CID 9456132
2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-methoxypropan-2-yl)acetamide
CID 18126715
N-(cyclopentylcarbamoyl)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7813773

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-3-methylbutan-2-yl]acetamide?
The IUPAC name of 2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-3-methylbutan-2-yl]acetamide (CID 7813708) is 2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-3-methylbutan-2-yl]acetamide.
What is the SMILES notation for 2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-3-methylbutan-2-yl]acetamide?
The canonical SMILES for 2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-3-methylbutan-2-yl]acetamide is C=CCn1c(SCC(=O)N[C@@H](C)C(C)C)nnc1-c1ccc(OC)cc1.
What is the InChIKey of 2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-3-methylbutan-2-yl]acetamide?
The InChIKey is UDJCOXZOMDGNPZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H26N4O2S/c1-6-11-23-18(15-7-9-16(25-5)10-8-15)21-22-19(23)26-12-17(24)20-14(4)13(2)3/h6-10,13-14H,1,11-12H2,2-5H3,(H,20,24)/t14-/m0/s1.
What are the key properties of 2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-3-methylbutan-2-yl]acetamide?
2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-3-methylbutan-2-yl]acetamide has a molecular weight of 374.51 g/mol, XLogP of 3.39, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-3-methylbutan-2-yl]acetamide is sourced from PubChem (CID 7813708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).