(E)-3-(4-methoxyphenyl)-N-[2-[4-methyl-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]prop-2-enamide

C20H26N4O3S — CID 26320421

IUPAC(E)-3-(4-methoxyphenyl)-N-[2-[4-methyl-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NCCc2nnc(SC[C@H]3CCCO3)n2C)cc1
InChIInChI=1S/C20H26N4O3S/c1-24-18(22-23-20(24)28-14-17-4-3-13-27-17)11-12-21-19(25)10-7-15-5-8-16(26-2)9-6-15/h5-10,17H,3-4,11-14H2,1-2H3,(H,21,25)/b10-7+/t17-/m1/s1
InChIKeySQWNVIWYSFQDOS-PYUISTEWSA-N
MW402.52 g/mol
LogP2.47
Rot. Bonds9

About (E)-3-(4-methoxyphenyl)-N-[2-[4-methyl-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]prop-2-enamide

(E)-3-(4-methoxyphenyl)-N-[2-[4-methyl-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]prop-2-enamide (PubChem CID 26320421) has the molecular formula C20H26N4O3S and a molecular weight of 402.52 g/mol. Its IUPAC name is (E)-3-(4-methoxyphenyl)-N-[2-[4-methyl-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-methoxyphenyl)-N-[2-[4-methyl-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]prop-2-enamide
PubChem CID26320421
Molecular FormulaC20H26N4O3S
Molecular Weight402.52 g/mol
Exact Mass402.17
IUPAC Name(E)-3-(4-methoxyphenyl)-N-[2-[4-methyl-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NCCc2nnc(SC[C@H]3CCCO3)n2C)cc1
InChIInChI=1S/C20H26N4O3S/c1-24-18(22-23-20(24)28-14-17-4-3-13-27-17)11-12-21-19(25)10-7-15-5-8-16(26-2)9-6-15/h5-10,17H,3-4,11-14H2,1-2H3,(H,21,25)/b10-7+/t17-/m1/s1
InChIKeySQWNVIWYSFQDOS-PYUISTEWSA-N
XLogP2.47
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-3-(4-methoxyphenyl)-N-[2-[4-methyl-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]prop-2-enamide with MolForge

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Related Compounds

4-methoxy-N-[2-[4-methyl-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide
CID 42168003
N-[2-[4-methyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]-3-thiophen-2-ylprop-2-enamide
CID 75100610
(E)-N-[[4-benzyl-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 26322110
N-[2-[4-methyl-5-[[(2S)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]cyclohexanecarboxamide
CID 25291709
5-methyl-N-[2-[4-methyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]-3-phenyl-1,2-oxazole-4-carboxamide
CID 45217369
N-[2-[4-methyl-5-[[(2S)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-1,3-benzodioxole-5-carboxamide
CID 42425531
3-(4-methoxyphenyl)-N-[[4-methyl-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]methyl]prop-2-enamide
CID 74801902
N-[2-[4-methyl-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-(2-oxopyrrolidin-1-yl)benzamide
CID 26354087
N-[[4-benzyl-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 26346800
[4-(4-methoxyphenyl)-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methanamine
CID 126433625
3-(4-methoxyphenyl)-N-[2-[3-(4-methoxyphenyl)prop-2-enoylamino]ethyl]prop-2-enamide
CID 2933087
3-[(4-methoxyphenoxy)methyl]-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 40657497

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-methoxyphenyl)-N-[2-[4-methyl-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]prop-2-enamide?
The IUPAC name of (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) is (E)-3-(4-methoxyphenyl)-N-[2-[4-methyl-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-methoxyphenyl)-N-[2-[4-methyl-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-methoxyphenyl)-N-[2-[4-methyl-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]prop-2-enamide is COc1ccc(/C=C/C(=O)NCCc2nnc(SC[C@H]3CCCO3)n2C)cc1.
What is the InChIKey of (E)-3-(4-methoxyphenyl)-N-[2-[4-methyl-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]prop-2-enamide?
The InChIKey is SQWNVIWYSFQDOS-PYUISTEWSA-N. The full InChI is InChI=1S/C20H26N4O3S/c1-24-18(22-23-20(24)28-14-17-4-3-13-27-17)11-12-21-19(25)10-7-15-5-8-16(26-2)9-6-15/h5-10,17H,3-4,11-14H2,1-2H3,(H,21,25)/b10-7+/t17-/m1/s1.
What are the key properties of (E)-3-(4-methoxyphenyl)-N-[2-[4-methyl-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]prop-2-enamide?
(E)-3-(4-methoxyphenyl)-N-[2-[4-methyl-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]prop-2-enamide has a molecular weight of 402.52 g/mol, XLogP of 2.47, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methoxyphenyl)-N-[2-[4-methyl-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]prop-2-enamide is sourced from PubChem (CID 26320421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).