(E)-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-3-(4-phenylmethoxyphenyl)prop-2-enamide

C20H20N4O2S — CID 108756561

IUPAC(E)-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-3-(4-phenylmethoxyphenyl)prop-2-enamide
SMILESCCSc1n[nH]c(NC(=O)/C=C/c2ccc(OCc3ccccc3)cc2)n1
InChIInChI=1S/C20H20N4O2S/c1-2-27-20-22-19(23-24-20)21-18(25)13-10-15-8-11-17(12-9-15)26-14-16-6-4-3-5-7-16/h3-13H,2,14H2,1H3,(H2,21,22,23,24,25)/b13-10+
InChIKeyGTTUJICSFIJASQ-JLHYYAGUSA-N
MW380.47 g/mol
LogP4.15
Rot. Bonds8

About (E)-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-3-(4-phenylmethoxyphenyl)prop-2-enamide

(E)-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-3-(4-phenylmethoxyphenyl)prop-2-enamide (PubChem CID 108756561) has the molecular formula C20H20N4O2S and a molecular weight of 380.47 g/mol. Its IUPAC name is (E)-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-3-(4-phenylmethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-3-(4-phenylmethoxyphenyl)prop-2-enamide
PubChem CID108756561
Molecular FormulaC20H20N4O2S
Molecular Weight380.47 g/mol
Exact Mass380.13
IUPAC Name(E)-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-3-(4-phenylmethoxyphenyl)prop-2-enamide
SMILESCCSc1n[nH]c(NC(=O)/C=C/c2ccc(OCc3ccccc3)cc2)n1
InChIInChI=1S/C20H20N4O2S/c1-2-27-20-22-19(23-24-20)21-18(25)13-10-15-8-11-17(12-9-15)26-14-16-6-4-3-5-7-16/h3-13H,2,14H2,1H3,(H2,21,22,23,24,25)/b13-10+
InChIKeyGTTUJICSFIJASQ-JLHYYAGUSA-N
XLogP4.15
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-ethylphenyl)-3-(4-phenylmethoxyphenyl)prop-2-enamide
CID 3591323
N-(2,6-dimethylphenyl)-3-(4-phenylmethoxyphenyl)prop-2-enamide
CID 3591319
(E)-3-(4-ethoxyphenyl)-N-(3-methoxy-1H-1,2,4-triazol-5-yl)prop-2-enamide
CID 83090120
N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-(4-phenylmethoxyphenyl)prop-2-enamide
CID 1191389
(1E,4E)-1,5-bis(4-phenylmethoxyphenyl)penta-1,4-dien-3-one
CID 6475153
methyl N-methyl-N-[4-[[(E)-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]phenyl]carbamate
CID 60578500
(E)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-3-(4-phenylmethoxyphenyl)prop-2-enamide
CID 19195413
(E)-N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-3-(4-phenylmethoxyphenyl)prop-2-enamide
CID 55784983
(E)-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-(4-phenylmethoxyphenyl)prop-2-enamide
CID 108767875
(E)-N-(3-methoxy-1H-1,2,4-triazol-5-yl)-3-phenylprop-2-enamide
CID 83092558
(E)-3-(4-methoxyphenyl)-N-(3-methoxy-1H-1,2,4-triazol-5-yl)prop-2-enamide
CID 83101611
(E)-N-(3-bromo-2-methylphenyl)-3-(4-phenylmethoxyphenyl)prop-2-enamide
CID 6260873

Frequently Asked Questions

What is the IUPAC name of (E)-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-3-(4-phenylmethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-3-(4-phenylmethoxyphenyl)prop-2-enamide (CID 108756561) is (E)-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-3-(4-phenylmethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-3-(4-phenylmethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-3-(4-phenylmethoxyphenyl)prop-2-enamide is CCSc1n[nH]c(NC(=O)/C=C/c2ccc(OCc3ccccc3)cc2)n1.
What is the InChIKey of (E)-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-3-(4-phenylmethoxyphenyl)prop-2-enamide?
The InChIKey is GTTUJICSFIJASQ-JLHYYAGUSA-N. The full InChI is InChI=1S/C20H20N4O2S/c1-2-27-20-22-19(23-24-20)21-18(25)13-10-15-8-11-17(12-9-15)26-14-16-6-4-3-5-7-16/h3-13H,2,14H2,1H3,(H2,21,22,23,24,25)/b13-10+.
What are the key properties of (E)-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-3-(4-phenylmethoxyphenyl)prop-2-enamide?
(E)-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-3-(4-phenylmethoxyphenyl)prop-2-enamide has a molecular weight of 380.47 g/mol, XLogP of 4.15, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-3-(4-phenylmethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 108756561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).