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

C20H22N4OS2 — CID 39847992

IUPACN-phenyl-2-[(4-propan-2-yl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enylacetamide
SMILESC=CCN(C(=O)CSc1nnc(-c2cccs2)n1C(C)C)c1ccccc1
InChIInChI=1S/C20H22N4OS2/c1-4-12-23(16-9-6-5-7-10-16)18(25)14-27-20-22-21-19(24(20)15(2)3)17-11-8-13-26-17/h4-11,13,15H,1,12,14H2,2-3H3
InChIKeySOKOGMPZFXSDRY-UHFFFAOYSA-N
MW398.56 g/mol
LogP4.90
Rot. Bonds8

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

N-phenyl-2-[(4-propan-2-yl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enylacetamide (PubChem CID 39847992) has the molecular formula C20H22N4OS2 and a molecular weight of 398.56 g/mol. Its IUPAC name is N-phenyl-2-[(4-propan-2-yl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enylacetamide.

Molecular Properties

Compound NameN-phenyl-2-[(4-propan-2-yl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enylacetamide
PubChem CID39847992
Molecular FormulaC20H22N4OS2
Molecular Weight398.56 g/mol
Exact Mass398.12
IUPAC NameN-phenyl-2-[(4-propan-2-yl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enylacetamide
SMILESC=CCN(C(=O)CSc1nnc(-c2cccs2)n1C(C)C)c1ccccc1
InChIInChI=1S/C20H22N4OS2/c1-4-12-23(16-9-6-5-7-10-16)18(25)14-27-20-22-21-19(24(20)15(2)3)17-11-8-13-26-17/h4-11,13,15H,1,12,14H2,2-3H3
InChIKeySOKOGMPZFXSDRY-UHFFFAOYSA-N
XLogP4.90
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.56
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide
CID 2586522
N-phenyl-N-prop-2-enyl-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 78812610
ethyl 2-(N-[2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)acetate
CID 55304454
2-(3-methyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-phenyl-N-prop-2-enylacetamide
CID 27971648
3-(N-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)propanamide
CID 37284481
N-(2-methoxyphenyl)-2-[(4-propan-2-yl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 19725863
2-[[4-(3-methylphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(prop-2-enyl)acetamide
CID 7208011
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[(4-propan-2-yl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 19725892
N-(2,4-dimethylphenyl)-2-[(4-propan-2-yl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 19725854
N-phenyl-N-prop-2-enyl-2-(1-thiophen-2-ylsulfonylbenzimidazol-2-yl)sulfanylacetamide
CID 23851158
N-phenyl-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enylacetamide
CID 17444709
N-(2-cyanoethyl)-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 16536799

Frequently Asked Questions

What is the IUPAC name of N-phenyl-2-[(4-propan-2-yl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enylacetamide?
The IUPAC name of N-phenyl-2-[(4-propan-2-yl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enylacetamide (CID 39847992) is N-phenyl-2-[(4-propan-2-yl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enylacetamide.
What is the SMILES notation for N-phenyl-2-[(4-propan-2-yl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enylacetamide?
The canonical SMILES for N-phenyl-2-[(4-propan-2-yl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enylacetamide is C=CCN(C(=O)CSc1nnc(-c2cccs2)n1C(C)C)c1ccccc1.
What is the InChIKey of N-phenyl-2-[(4-propan-2-yl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enylacetamide?
The InChIKey is SOKOGMPZFXSDRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4OS2/c1-4-12-23(16-9-6-5-7-10-16)18(25)14-27-20-22-21-19(24(20)15(2)3)17-11-8-13-26-17/h4-11,13,15H,1,12,14H2,2-3H3.
What are the key properties of N-phenyl-2-[(4-propan-2-yl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enylacetamide?
N-phenyl-2-[(4-propan-2-yl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enylacetamide has a molecular weight of 398.56 g/mol, XLogP of 4.90, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-2-[(4-propan-2-yl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enylacetamide is sourced from PubChem (CID 39847992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).