N-phenyl-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enylacetamide

C16H20N4OS — CID 17444709

IUPACN-phenyl-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enylacetamide
SMILESC=CCN(C(=O)CSc1n[nH]c(C(C)C)n1)c1ccccc1
InChIInChI=1S/C16H20N4OS/c1-4-10-20(13-8-6-5-7-9-13)14(21)11-22-16-17-15(12(2)3)18-19-16/h4-9,12H,1,10-11H2,2-3H3,(H,17,18,19)
InChIKeyIQEFRIOAQAHTSU-UHFFFAOYSA-N
MW316.43 g/mol
LogP3.24
Rot. Bonds7

About N-phenyl-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enylacetamide

N-phenyl-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enylacetamide (PubChem CID 17444709) has the molecular formula C16H20N4OS and a molecular weight of 316.43 g/mol. Its IUPAC name is N-phenyl-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enylacetamide.

Molecular Properties

Compound NameN-phenyl-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enylacetamide
PubChem CID17444709
Molecular FormulaC16H20N4OS
Molecular Weight316.43 g/mol
Exact Mass316.14
IUPAC NameN-phenyl-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enylacetamide
SMILESC=CCN(C(=O)CSc1n[nH]c(C(C)C)n1)c1ccccc1
InChIInChI=1S/C16H20N4OS/c1-4-10-20(13-8-6-5-7-9-13)14(21)11-22-16-17-15(12(2)3)18-19-16/h4-9,12H,1,10-11H2,2-3H3,(H,17,18,19)
InChIKeyIQEFRIOAQAHTSU-UHFFFAOYSA-N
XLogP3.24
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-N-phenyl-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17456548
N-ethyl-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 7770871
N-phenyl-2-[(4-propan-2-yl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enylacetamide
CID 39847992
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17445092
N-(2-methoxyethyl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 17398213
1-(4-ethylphenyl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2161868
2-[(4S)-4-methyl-2,5-dioxo-4-(4-propan-2-ylphenyl)imidazolidin-1-yl]-N-phenyl-N-prop-2-enylacetamide
CID 8625100
N-benzyl-2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide
CID 24602411
N-phenyl-N-propan-2-yl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7457118
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-ethyl-N-phenylacetamide
CID 112781178
N-ethyl-N-(3-methylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 22579626
2-chloro-N-phenyl-N-prop-2-enylpropanamide
CID 14417035

Frequently Asked Questions

What is the IUPAC name of N-phenyl-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enylacetamide?
The IUPAC name of N-phenyl-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enylacetamide (CID 17444709) is N-phenyl-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enylacetamide.
What is the SMILES notation for N-phenyl-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enylacetamide?
The canonical SMILES for N-phenyl-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enylacetamide is C=CCN(C(=O)CSc1n[nH]c(C(C)C)n1)c1ccccc1.
What is the InChIKey of N-phenyl-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enylacetamide?
The InChIKey is IQEFRIOAQAHTSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4OS/c1-4-10-20(13-8-6-5-7-9-13)14(21)11-22-16-17-15(12(2)3)18-19-16/h4-9,12H,1,10-11H2,2-3H3,(H,17,18,19).
What are the key properties of N-phenyl-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enylacetamide?
N-phenyl-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enylacetamide has a molecular weight of 316.43 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enylacetamide is sourced from PubChem (CID 17444709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).