N-[3-(2-hydroxyethylsulfanyl)-1H-1,2,4-triazol-5-yl]-3-(3-methoxyphenyl)but-2-enamide

C15H18N4O3S — CID 154775810

IUPACN-[3-(2-hydroxyethylsulfanyl)-1H-1,2,4-triazol-5-yl]-3-(3-methoxyphenyl)but-2-enamide
SMILESCOc1cccc(C(C)=CC(=O)Nc2nc(SCCO)n[nH]2)c1
InChIInChI=1S/C15H18N4O3S/c1-10(11-4-3-5-12(9-11)22-2)8-13(21)16-14-17-15(19-18-14)23-7-6-20/h3-5,8-9,20H,6-7H2,1-2H3,(H2,16,17,18,19,21)
InChIKeySNWUYQKAJYHTHP-UHFFFAOYSA-N
MW334.40 g/mol
LogP1.94
Rot. Bonds7

About N-[3-(2-hydroxyethylsulfanyl)-1H-1,2,4-triazol-5-yl]-3-(3-methoxyphenyl)but-2-enamide

N-[3-(2-hydroxyethylsulfanyl)-1H-1,2,4-triazol-5-yl]-3-(3-methoxyphenyl)but-2-enamide (PubChem CID 154775810) has the molecular formula C15H18N4O3S and a molecular weight of 334.40 g/mol. Its IUPAC name is N-[3-(2-hydroxyethylsulfanyl)-1H-1,2,4-triazol-5-yl]-3-(3-methoxyphenyl)but-2-enamide.

Molecular Properties

Compound NameN-[3-(2-hydroxyethylsulfanyl)-1H-1,2,4-triazol-5-yl]-3-(3-methoxyphenyl)but-2-enamide
PubChem CID154775810
Molecular FormulaC15H18N4O3S
Molecular Weight334.40 g/mol
Exact Mass334.11
IUPAC NameN-[3-(2-hydroxyethylsulfanyl)-1H-1,2,4-triazol-5-yl]-3-(3-methoxyphenyl)but-2-enamide
SMILESCOc1cccc(C(C)=CC(=O)Nc2nc(SCCO)n[nH]2)c1
InChIInChI=1S/C15H18N4O3S/c1-10(11-4-3-5-12(9-11)22-2)8-13(21)16-14-17-15(19-18-14)23-7-6-20/h3-5,8-9,20H,6-7H2,1-2H3,(H2,16,17,18,19,21)
InChIKeySNWUYQKAJYHTHP-UHFFFAOYSA-N
XLogP1.94
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-1-(3-methoxyphenyl)ethylideneamino]-3-propylsulfanyl-1H-1,2,4-triazol-5-amine
CID 6210709
N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-3-phenoxybenzamide
CID 108733022
(E)-N-(3-hydroxybutyl)-3-(3-methoxyphenyl)but-2-enamide
CID 111911961
1-(3-methoxyphenyl)-2-[[5-[(2E)-2-(1-pyridin-2-ylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 51420715
(E)-N-(3-hydroxy-4-methylpentyl)-3-(3-methoxyphenyl)but-2-enamide
CID 111912040
N-[1-(2-hydroxyethyl)cyclohexyl]-3-(3-methoxyphenyl)but-2-enamide
CID 91944052
N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-3-(2-methylpropoxy)benzamide
CID 108733024
N-[(Z)-1-(3-methoxyphenyl)ethylideneamino]-3-[(2,4,6-trimethylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 17369520
(E)-N-(2-hydroxy-2-thiophen-3-ylethyl)-3-(3-methoxyphenyl)but-2-enamide
CID 111912016
N-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(3-methoxyphenyl)but-2-enamide
CID 71860116
(E)-N-(2-hydroxy-3-phenylpropyl)-3-(3-methoxyphenyl)but-2-enamide
CID 111911976
1-(3-methoxyphenyl)-2-[[5-[(2E)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 17368798

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-hydroxyethylsulfanyl)-1H-1,2,4-triazol-5-yl]-3-(3-methoxyphenyl)but-2-enamide?
The IUPAC name of N-[3-(2-hydroxyethylsulfanyl)-1H-1,2,4-triazol-5-yl]-3-(3-methoxyphenyl)but-2-enamide (CID 154775810) is N-[3-(2-hydroxyethylsulfanyl)-1H-1,2,4-triazol-5-yl]-3-(3-methoxyphenyl)but-2-enamide.
What is the SMILES notation for N-[3-(2-hydroxyethylsulfanyl)-1H-1,2,4-triazol-5-yl]-3-(3-methoxyphenyl)but-2-enamide?
The canonical SMILES for N-[3-(2-hydroxyethylsulfanyl)-1H-1,2,4-triazol-5-yl]-3-(3-methoxyphenyl)but-2-enamide is COc1cccc(C(C)=CC(=O)Nc2nc(SCCO)n[nH]2)c1.
What is the InChIKey of N-[3-(2-hydroxyethylsulfanyl)-1H-1,2,4-triazol-5-yl]-3-(3-methoxyphenyl)but-2-enamide?
The InChIKey is SNWUYQKAJYHTHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O3S/c1-10(11-4-3-5-12(9-11)22-2)8-13(21)16-14-17-15(19-18-14)23-7-6-20/h3-5,8-9,20H,6-7H2,1-2H3,(H2,16,17,18,19,21).
What are the key properties of N-[3-(2-hydroxyethylsulfanyl)-1H-1,2,4-triazol-5-yl]-3-(3-methoxyphenyl)but-2-enamide?
N-[3-(2-hydroxyethylsulfanyl)-1H-1,2,4-triazol-5-yl]-3-(3-methoxyphenyl)but-2-enamide has a molecular weight of 334.40 g/mol, XLogP of 1.94, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-hydroxyethylsulfanyl)-1H-1,2,4-triazol-5-yl]-3-(3-methoxyphenyl)but-2-enamide is sourced from PubChem (CID 154775810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).