3-(4-methoxyphenyl)-N-[[4-methyl-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]methyl]prop-2-enamide

C18H24N4O2S — CID 74801902

IUPAC3-(4-methoxyphenyl)-N-[[4-methyl-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]methyl]prop-2-enamide
SMILESCOc1ccc(C=CC(=O)NCc2nnc(SCC(C)C)n2C)cc1
InChIInChI=1S/C18H24N4O2S/c1-13(2)12-25-18-21-20-16(22(18)3)11-19-17(23)10-7-14-5-8-15(24-4)9-6-14/h5-10,13H,11-12H2,1-4H3,(H,19,23)
InChIKeyBNJWLBOPKRVWOD-UHFFFAOYSA-N
MW360.48 g/mol
LogP2.90
Rot. Bonds8

About 3-(4-methoxyphenyl)-N-[[4-methyl-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]methyl]prop-2-enamide

3-(4-methoxyphenyl)-N-[[4-methyl-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]methyl]prop-2-enamide (PubChem CID 74801902) has the molecular formula C18H24N4O2S and a molecular weight of 360.48 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-N-[[4-methyl-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]methyl]prop-2-enamide.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-N-[[4-methyl-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]methyl]prop-2-enamide
PubChem CID74801902
Molecular FormulaC18H24N4O2S
Molecular Weight360.48 g/mol
Exact Mass360.16
IUPAC Name3-(4-methoxyphenyl)-N-[[4-methyl-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]methyl]prop-2-enamide
SMILESCOc1ccc(C=CC(=O)NCc2nnc(SCC(C)C)n2C)cc1
InChIInChI=1S/C18H24N4O2S/c1-13(2)12-25-18-21-20-16(22(18)3)11-19-17(23)10-7-14-5-8-15(24-4)9-6-14/h5-10,13H,11-12H2,1-4H3,(H,19,23)
InChIKeyBNJWLBOPKRVWOD-UHFFFAOYSA-N
XLogP2.90
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dimethoxyphenyl)-N-[[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide
CID 4034716
(E)-3-(4-methoxyphenyl)-N-[2-[4-methyl-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]prop-2-enamide
CID 26320421
N-[[4-methyl-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]methyl]propanamide
CID 42452678
N-[(4-methoxyphenyl)methyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 897847
methyl 2-[[2-[[5-[[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 3618630
N-[[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 3927681
(E)-N-[[5-[2-(4-bromo-2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 6176257
3-(4-methoxyphenyl)-N-(3-methylbutyl)prop-2-enamide
CID 3985990
3-(3,4-dimethoxyphenyl)-N-[[4-methyl-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide
CID 3950060
4-[[2-[[5-[[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 5099267
(E)-N-[[4-(4-fluorophenyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 42277366
3-(3,4-dimethoxyphenyl)-N-[[4-methyl-5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide
CID 5243979

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-N-[[4-methyl-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]methyl]prop-2-enamide?
The IUPAC name of 3-(4-methoxyphenyl)-N-[[4-methyl-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]methyl]prop-2-enamide (CID 74801902) is 3-(4-methoxyphenyl)-N-[[4-methyl-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]methyl]prop-2-enamide.
What is the SMILES notation for 3-(4-methoxyphenyl)-N-[[4-methyl-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]methyl]prop-2-enamide?
The canonical SMILES for 3-(4-methoxyphenyl)-N-[[4-methyl-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]methyl]prop-2-enamide is COc1ccc(C=CC(=O)NCc2nnc(SCC(C)C)n2C)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-N-[[4-methyl-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]methyl]prop-2-enamide?
The InChIKey is BNJWLBOPKRVWOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2S/c1-13(2)12-25-18-21-20-16(22(18)3)11-19-17(23)10-7-14-5-8-15(24-4)9-6-14/h5-10,13H,11-12H2,1-4H3,(H,19,23).
What are the key properties of 3-(4-methoxyphenyl)-N-[[4-methyl-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]methyl]prop-2-enamide?
3-(4-methoxyphenyl)-N-[[4-methyl-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]methyl]prop-2-enamide has a molecular weight of 360.48 g/mol, XLogP of 2.90, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-N-[[4-methyl-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]methyl]prop-2-enamide is sourced from PubChem (CID 74801902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).