(E)-3-(2-chlorophenyl)-N-[2-[5-(2-methoxyethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]ethyl]prop-2-enamide

C17H21ClN4O2S — CID 126464180

IUPAC(E)-3-(2-chlorophenyl)-N-[2-[5-(2-methoxyethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]ethyl]prop-2-enamide
SMILESCOCCSc1nnc(CCNC(=O)/C=C/c2ccccc2Cl)n1C
InChIInChI=1S/C17H21ClN4O2S/c1-22-15(20-21-17(22)25-12-11-24-2)9-10-19-16(23)8-7-13-5-3-4-6-14(13)18/h3-8H,9-12H2,1-2H3,(H,19,23)/b8-7+
InChIKeyCOJYRFFIMYEMHV-BQYQJAHWSA-N
MW380.90 g/mol
LogP2.58
Rot. Bonds9

About (E)-3-(2-chlorophenyl)-N-[2-[5-(2-methoxyethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]ethyl]prop-2-enamide

(E)-3-(2-chlorophenyl)-N-[2-[5-(2-methoxyethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]ethyl]prop-2-enamide (PubChem CID 126464180) has the molecular formula C17H21ClN4O2S and a molecular weight of 380.90 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-N-[2-[5-(2-methoxyethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-chlorophenyl)-N-[2-[5-(2-methoxyethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]ethyl]prop-2-enamide
PubChem CID126464180
Molecular FormulaC17H21ClN4O2S
Molecular Weight380.90 g/mol
Exact Mass380.11
IUPAC Name(E)-3-(2-chlorophenyl)-N-[2-[5-(2-methoxyethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]ethyl]prop-2-enamide
SMILESCOCCSc1nnc(CCNC(=O)/C=C/c2ccccc2Cl)n1C
InChIInChI=1S/C17H21ClN4O2S/c1-22-15(20-21-17(22)25-12-11-24-2)9-10-19-16(23)8-7-13-5-3-4-6-14(13)18/h3-8H,9-12H2,1-2H3,(H,19,23)/b8-7+
InChIKeyCOJYRFFIMYEMHV-BQYQJAHWSA-N
XLogP2.58
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.90
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-3-(2-chlorophenyl)-N-[2-[5-(2-methoxyethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]ethyl]prop-2-enamide with MolForge

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Related Compounds

(E)-3-(2-chlorophenyl)-N-[[5-[(2-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide
CID 6311037
N-[2-[5-(2-methoxyethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide
CID 26346600
(E)-3-(2-chlorophenyl)-N-[[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide
CID 126359724
(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-[[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
2,4-dimethoxy-N-[2-[5-(2-methoxyethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 26345319
(E)-3-(2-chlorophenyl)-N-(2-methoxyethylcarbamothioyl)prop-2-enamide
CID 6233163
(E)-3-(2-chlorophenyl)-N-[[4-methyl-5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide
CID 126346776
3-(2-chlorophenyl)-N-[2-(4-methylphenyl)sulfanylethyl]prop-2-enamide
CID 2884623
(E)-3-(2-chlorophenyl)-N-[[4-ethyl-5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide
CID 126362971
(E)-3-(2-chlorophenyl)-N-(2-pyrimidin-5-ylethyl)prop-2-enamide
CID 110208393

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chlorophenyl)-N-[2-[5-(2-methoxyethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(2-chlorophenyl)-N-[2-[5-(2-methoxyethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]ethyl]prop-2-enamide (CID 126464180) is (E)-3-(2-chlorophenyl)-N-[2-[5-(2-methoxyethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2-chlorophenyl)-N-[2-[5-(2-methoxyethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2-chlorophenyl)-N-[2-[5-(2-methoxyethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]ethyl]prop-2-enamide is COCCSc1nnc(CCNC(=O)/C=C/c2ccccc2Cl)n1C.
What is the InChIKey of (E)-3-(2-chlorophenyl)-N-[2-[5-(2-methoxyethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]ethyl]prop-2-enamide?
The InChIKey is COJYRFFIMYEMHV-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H21ClN4O2S/c1-22-15(20-21-17(22)25-12-11-24-2)9-10-19-16(23)8-7-13-5-3-4-6-14(13)18/h3-8H,9-12H2,1-2H3,(H,19,23)/b8-7+.
What are the key properties of (E)-3-(2-chlorophenyl)-N-[2-[5-(2-methoxyethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]ethyl]prop-2-enamide?
(E)-3-(2-chlorophenyl)-N-[2-[5-(2-methoxyethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]ethyl]prop-2-enamide has a molecular weight of 380.90 g/mol, XLogP of 2.58, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chlorophenyl)-N-[2-[5-(2-methoxyethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]ethyl]prop-2-enamide is sourced from PubChem (CID 126464180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).