2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-1-phenylpropyl)acetamide

C20H26N4OS — CID 46672754

IUPAC2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-1-phenylpropyl)acetamide
SMILESC=CCn1c(SCC(=O)NC(c2ccccc2)C(C)C)nnc1C1CC1
InChIInChI=1S/C20H26N4OS/c1-4-12-24-19(16-10-11-16)22-23-20(24)26-13-17(25)21-18(14(2)3)15-8-6-5-7-9-15/h4-9,14,16,18H,1,10-13H2,2-3H3,(H,21,25)
InChIKeyRCBFMYBFKLZTJI-UHFFFAOYSA-N
MW370.52 g/mol
LogP3.95
Rot. Bonds9

About 2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-1-phenylpropyl)acetamide

2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-1-phenylpropyl)acetamide (PubChem CID 46672754) has the molecular formula C20H26N4OS and a molecular weight of 370.52 g/mol. Its IUPAC name is 2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-1-phenylpropyl)acetamide.

Molecular Properties

Compound Name2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-1-phenylpropyl)acetamide
PubChem CID46672754
Molecular FormulaC20H26N4OS
Molecular Weight370.52 g/mol
Exact Mass370.18
IUPAC Name2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-1-phenylpropyl)acetamide
SMILESC=CCn1c(SCC(=O)NC(c2ccccc2)C(C)C)nnc1C1CC1
InChIInChI=1S/C20H26N4OS/c1-4-12-24-19(16-10-11-16)22-23-20(24)26-13-17(25)21-18(14(2)3)15-8-6-5-7-9-15/h4-9,14,16,18H,1,10-13H2,2-3H3,(H,21,25)
InChIKeyRCBFMYBFKLZTJI-UHFFFAOYSA-N
XLogP3.95
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 53.95
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

2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[1-(4-methoxyphenyl)-2-methylpropyl]acetamide
CID 46669128
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[1-(4-fluorophenyl)-2-methylpropyl]acetamide
CID 46672881
2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-1-phenylpropyl)acetamide
CID 46674880
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 8723737
2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide
CID 2603013
2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-fluorophenyl)acetamide
CID 19726915
N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 98407119
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-(4-phenylphenyl)ethyl]acetamide
CID 9451251
2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-naphthalen-1-ylethyl)acetamide
CID 24558661
2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 78764325
3-[3-cyclopropyl-5-[2-[[1-(4-methoxyphenyl)-2-methylpropyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide
CID 46528193
2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]ethanone
CID 42988296

Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-1-phenylpropyl)acetamide?
The IUPAC name of 2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-1-phenylpropyl)acetamide (CID 46672754) is 2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-1-phenylpropyl)acetamide.
What is the SMILES notation for 2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-1-phenylpropyl)acetamide?
The canonical SMILES for 2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-1-phenylpropyl)acetamide is C=CCn1c(SCC(=O)NC(c2ccccc2)C(C)C)nnc1C1CC1.
What is the InChIKey of 2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-1-phenylpropyl)acetamide?
The InChIKey is RCBFMYBFKLZTJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4OS/c1-4-12-24-19(16-10-11-16)22-23-20(24)26-13-17(25)21-18(14(2)3)15-8-6-5-7-9-15/h4-9,14,16,18H,1,10-13H2,2-3H3,(H,21,25).
What are the key properties of 2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-1-phenylpropyl)acetamide?
2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-1-phenylpropyl)acetamide has a molecular weight of 370.52 g/mol, XLogP of 3.95, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-1-phenylpropyl)acetamide is sourced from PubChem (CID 46672754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).