(E)-3-anilino-1-(4-methoxyphenyl)-3-prop-2-enylsulfanyl-2-(1,2,4-triazol-1-yl)prop-2-en-1-one

C21H20N4O2S — CID 6519053

IUPAC(E)-3-anilino-1-(4-methoxyphenyl)-3-prop-2-enylsulfanyl-2-(1,2,4-triazol-1-yl)prop-2-en-1-one
SMILESC=CCS/C(Nc1ccccc1)=C(\C(=O)c1ccc(OC)cc1)n1cncn1
InChIInChI=1S/C21H20N4O2S/c1-3-13-28-21(24-17-7-5-4-6-8-17)19(25-15-22-14-23-25)20(26)16-9-11-18(27-2)12-10-16/h3-12,14-15,24H,1,13H2,2H3/b21-19+
InChIKeyCBLBPBBDDZGEET-XUTLUUPISA-N
MW392.48 g/mol
LogP4.33
Rot. Bonds9

About (E)-3-anilino-1-(4-methoxyphenyl)-3-prop-2-enylsulfanyl-2-(1,2,4-triazol-1-yl)prop-2-en-1-one

(E)-3-anilino-1-(4-methoxyphenyl)-3-prop-2-enylsulfanyl-2-(1,2,4-triazol-1-yl)prop-2-en-1-one (PubChem CID 6519053) has the molecular formula C21H20N4O2S and a molecular weight of 392.48 g/mol. Its IUPAC name is (E)-3-anilino-1-(4-methoxyphenyl)-3-prop-2-enylsulfanyl-2-(1,2,4-triazol-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-anilino-1-(4-methoxyphenyl)-3-prop-2-enylsulfanyl-2-(1,2,4-triazol-1-yl)prop-2-en-1-one
PubChem CID6519053
Molecular FormulaC21H20N4O2S
Molecular Weight392.48 g/mol
Exact Mass392.13
IUPAC Name(E)-3-anilino-1-(4-methoxyphenyl)-3-prop-2-enylsulfanyl-2-(1,2,4-triazol-1-yl)prop-2-en-1-one
SMILESC=CCS/C(Nc1ccccc1)=C(\C(=O)c1ccc(OC)cc1)n1cncn1
InChIInChI=1S/C21H20N4O2S/c1-3-13-28-21(24-17-7-5-4-6-8-17)19(25-15-22-14-23-25)20(26)16-9-11-18(27-2)12-10-16/h3-12,14-15,24H,1,13H2,2H3/b21-19+
InChIKeyCBLBPBBDDZGEET-XUTLUUPISA-N
XLogP4.33
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4-methoxyphenyl)-(1,2,4-triazol-1-yl)methanone
CID 694174
CID 11531699
CID 11531699
1-(4-methoxyphenyl)-2-methylidene-3-phenylpropane-1,3-dione
CID 15785953
N'-(4-methoxyphenyl)-N-phenylpropanediamide
CID 15154641
N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-4-(1,2,4-triazol-1-yl)benzamide
CID 18126088
[2-(4-methoxyphenyl)-2-oxoethyl] N-phenylcarbamate
CID 58710916
(2S)-N-(4-methoxyphenyl)-2-methyl-3-(1,2,4-triazol-1-yl)propanamide
CID 42563469
N-[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide
CID 5187790
2-deuterio-4-methoxy-N-phenylbenzamide
CID 141045741
N-(4-methoxyphenyl)-4-(prop-2-enoylamino)benzamide
CID 166403507
(4-methoxyphenyl)-(2-prop-2-enylsulfanylbenzimidazol-1-yl)methanone
CID 4228084
2-(4-methoxyanilino)-1,4-diphenylbut-2-ene-1,4-dione
CID 619819

Frequently Asked Questions

What is the IUPAC name of (E)-3-anilino-1-(4-methoxyphenyl)-3-prop-2-enylsulfanyl-2-(1,2,4-triazol-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-anilino-1-(4-methoxyphenyl)-3-prop-2-enylsulfanyl-2-(1,2,4-triazol-1-yl)prop-2-en-1-one (CID 6519053) is (E)-3-anilino-1-(4-methoxyphenyl)-3-prop-2-enylsulfanyl-2-(1,2,4-triazol-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-anilino-1-(4-methoxyphenyl)-3-prop-2-enylsulfanyl-2-(1,2,4-triazol-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-anilino-1-(4-methoxyphenyl)-3-prop-2-enylsulfanyl-2-(1,2,4-triazol-1-yl)prop-2-en-1-one is C=CCS/C(Nc1ccccc1)=C(\C(=O)c1ccc(OC)cc1)n1cncn1.
What is the InChIKey of (E)-3-anilino-1-(4-methoxyphenyl)-3-prop-2-enylsulfanyl-2-(1,2,4-triazol-1-yl)prop-2-en-1-one?
The InChIKey is CBLBPBBDDZGEET-XUTLUUPISA-N. The full InChI is InChI=1S/C21H20N4O2S/c1-3-13-28-21(24-17-7-5-4-6-8-17)19(25-15-22-14-23-25)20(26)16-9-11-18(27-2)12-10-16/h3-12,14-15,24H,1,13H2,2H3/b21-19+.
What are the key properties of (E)-3-anilino-1-(4-methoxyphenyl)-3-prop-2-enylsulfanyl-2-(1,2,4-triazol-1-yl)prop-2-en-1-one?
(E)-3-anilino-1-(4-methoxyphenyl)-3-prop-2-enylsulfanyl-2-(1,2,4-triazol-1-yl)prop-2-en-1-one has a molecular weight of 392.48 g/mol, XLogP of 4.33, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-anilino-1-(4-methoxyphenyl)-3-prop-2-enylsulfanyl-2-(1,2,4-triazol-1-yl)prop-2-en-1-one is sourced from PubChem (CID 6519053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).