N-(4-anilinophenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylacetamide

C23H27N5OS — CID 9114459

IUPACN-(4-anilinophenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylacetamide
SMILESC=CCn1c(C)nnc1SCC(=O)N(c1ccc(Nc2ccccc2)cc1)C(C)C
InChIInChI=1S/C23H27N5OS/c1-5-15-27-18(4)25-26-23(27)30-16-22(29)28(17(2)3)21-13-11-20(12-14-21)24-19-9-7-6-8-10-19/h5-14,17,24H,1,15-16H2,2-4H3
InChIKeyBXLSWTMYOVSHAM-UHFFFAOYSA-N
MW421.57 g/mol
LogP5.05
Rot. Bonds9

About N-(4-anilinophenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylacetamide

N-(4-anilinophenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylacetamide (PubChem CID 9114459) has the molecular formula C23H27N5OS and a molecular weight of 421.57 g/mol. Its IUPAC name is N-(4-anilinophenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylacetamide.

Molecular Properties

Compound NameN-(4-anilinophenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylacetamide
PubChem CID9114459
Molecular FormulaC23H27N5OS
Molecular Weight421.57 g/mol
Exact Mass421.19
IUPAC NameN-(4-anilinophenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylacetamide
SMILESC=CCn1c(C)nnc1SCC(=O)N(c1ccc(Nc2ccccc2)cc1)C(C)C
InChIInChI=1S/C23H27N5OS/c1-5-15-27-18(4)25-26-23(27)30-16-22(29)28(17(2)3)21-13-11-20(12-14-21)24-19-9-7-6-8-10-19/h5-14,17,24H,1,15-16H2,2-4H3
InChIKeyBXLSWTMYOVSHAM-UHFFFAOYSA-N
XLogP5.05
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.57
LogP ≤ 55.05
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

N-(4-anilinophenyl)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylacetamide
CID 16516704
N-methyl-N-[(2-methylphenyl)methyl]-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 78764189
N-(4-butan-2-ylphenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17136364
4-[2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-N-phenylpiperazine-1-carboxamide
CID 24522323
N-(4-anilinophenyl)-N-propan-2-yl-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide
CID 36987743
(2R)-N-[4-(dimethylamino)phenyl]-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 25409442
N-(4-anilinophenyl)-N-propan-2-yl-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 55997802
[2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
CID 42982632
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 78764212
N-phenyl-N-propan-2-yl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
CID 7558393
N-(4-anilinophenyl)-2-[[5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-propan-2-ylacetamide
CID 31759584
N-(2-acetylphenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 30069653

Frequently Asked Questions

What is the IUPAC name of N-(4-anilinophenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylacetamide?
The IUPAC name of N-(4-anilinophenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylacetamide (CID 9114459) is N-(4-anilinophenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylacetamide.
What is the SMILES notation for N-(4-anilinophenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylacetamide?
The canonical SMILES for N-(4-anilinophenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylacetamide is C=CCn1c(C)nnc1SCC(=O)N(c1ccc(Nc2ccccc2)cc1)C(C)C.
What is the InChIKey of N-(4-anilinophenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylacetamide?
The InChIKey is BXLSWTMYOVSHAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5OS/c1-5-15-27-18(4)25-26-23(27)30-16-22(29)28(17(2)3)21-13-11-20(12-14-21)24-19-9-7-6-8-10-19/h5-14,17,24H,1,15-16H2,2-4H3.
What are the key properties of N-(4-anilinophenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylacetamide?
N-(4-anilinophenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylacetamide has a molecular weight of 421.57 g/mol, XLogP of 5.05, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-anilinophenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylacetamide is sourced from PubChem (CID 9114459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).