3-(2-chlorophenyl)-N-[[5-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide

C25H26ClN5O2S — CID 4315986

IUPAC3-(2-chlorophenyl)-N-[[5-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide
SMILESC=CCn1c(CNC(=O)C=Cc2ccccc2Cl)nnc1SCC(=O)Nc1cc(C)cc(C)c1
InChIInChI=1S/C25H26ClN5O2S/c1-4-11-31-22(15-27-23(32)10-9-19-7-5-6-8-21(19)26)29-30-25(31)34-16-24(33)28-20-13-17(2)12-18(3)14-20/h4-10,12-14H,1,11,15-16H2,2-3H3,(H,27,32)(H,28,33)
InChIKeyMDOSYCBLBFRNME-UHFFFAOYSA-N
MW496.04 g/mol
LogP4.79
Rot. Bonds10

About 3-(2-chlorophenyl)-N-[[5-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide

3-(2-chlorophenyl)-N-[[5-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide (PubChem CID 4315986) has the molecular formula C25H26ClN5O2S and a molecular weight of 496.04 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-N-[[5-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide.

Molecular Properties

Compound Name3-(2-chlorophenyl)-N-[[5-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide
PubChem CID4315986
Molecular FormulaC25H26ClN5O2S
Molecular Weight496.04 g/mol
Exact Mass495.15
IUPAC Name3-(2-chlorophenyl)-N-[[5-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide
SMILESC=CCn1c(CNC(=O)C=Cc2ccccc2Cl)nnc1SCC(=O)Nc1cc(C)cc(C)c1
InChIInChI=1S/C25H26ClN5O2S/c1-4-11-31-22(15-27-23(32)10-9-19-7-5-6-8-21(19)26)29-30-25(31)34-16-24(33)28-20-13-17(2)12-18(3)14-20/h4-10,12-14H,1,11,15-16H2,2-3H3,(H,27,32)(H,28,33)
InChIKeyMDOSYCBLBFRNME-UHFFFAOYSA-N
XLogP4.79
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.04
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

3-(2-chlorophenyl)-N-[[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide
CID 5124978
(E)-3-(2-chlorophenyl)-N-[[5-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide
CID 126360170
3-(2-chlorophenyl)-N-[[5-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide
CID 3929352
N-[[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-3-(2-chlorophenyl)prop-2-enamide
CID 4534349
3-(2-chlorophenyl)-N-[[4-methyl-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide
CID 4563134
(E)-3-(2-chlorophenyl)-N-[[4-methyl-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide
CID 6150927
(E)-N-[[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3-(2-chlorophenyl)prop-2-enamide
CID 126357162
N-[[5-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide
CID 126338249
N-[[5-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
CID 126348017
N-[[5-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
CID 3978072
(E)-N-[[5-[2-(4-bromo-2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3-(2-chlorophenyl)prop-2-enamide
CID 126362680
(E)-3-(2-chlorophenyl)-N-[[5-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide
CID 126368618

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-N-[[5-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide?
The IUPAC name of 3-(2-chlorophenyl)-N-[[5-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide (CID 4315986) is 3-(2-chlorophenyl)-N-[[5-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide.
What is the SMILES notation for 3-(2-chlorophenyl)-N-[[5-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide?
The canonical SMILES for 3-(2-chlorophenyl)-N-[[5-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide is C=CCn1c(CNC(=O)C=Cc2ccccc2Cl)nnc1SCC(=O)Nc1cc(C)cc(C)c1.
What is the InChIKey of 3-(2-chlorophenyl)-N-[[5-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide?
The InChIKey is MDOSYCBLBFRNME-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN5O2S/c1-4-11-31-22(15-27-23(32)10-9-19-7-5-6-8-21(19)26)29-30-25(31)34-16-24(33)28-20-13-17(2)12-18(3)14-20/h4-10,12-14H,1,11,15-16H2,2-3H3,(H,27,32)(H,28,33).
What are the key properties of 3-(2-chlorophenyl)-N-[[5-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide?
3-(2-chlorophenyl)-N-[[5-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide has a molecular weight of 496.04 g/mol, XLogP of 4.79, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-N-[[5-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide is sourced from PubChem (CID 4315986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).