3-[2-(4-methoxyphenoxy)ethylsulfanyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole

C15H19N3O2S — CID 45008665

IUPAC3-[2-(4-methoxyphenoxy)ethylsulfanyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(C)nnc1SCCOc1ccc(OC)cc1
InChIInChI=1S/C15H19N3O2S/c1-4-9-18-12(2)16-17-15(18)21-11-10-20-14-7-5-13(19-3)6-8-14/h4-8H,1,9-11H2,2-3H3
InChIKeyJCCZEBKMZGPTCH-UHFFFAOYSA-N
MW305.40 g/mol
LogP2.95
Rot. Bonds8

About 3-[2-(4-methoxyphenoxy)ethylsulfanyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole

3-[2-(4-methoxyphenoxy)ethylsulfanyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole (PubChem CID 45008665) has the molecular formula C15H19N3O2S and a molecular weight of 305.40 g/mol. Its IUPAC name is 3-[2-(4-methoxyphenoxy)ethylsulfanyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[2-(4-methoxyphenoxy)ethylsulfanyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole
PubChem CID45008665
Molecular FormulaC15H19N3O2S
Molecular Weight305.40 g/mol
Exact Mass305.12
IUPAC Name3-[2-(4-methoxyphenoxy)ethylsulfanyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(C)nnc1SCCOc1ccc(OC)cc1
InChIInChI=1S/C15H19N3O2S/c1-4-9-18-12(2)16-17-15(18)21-11-10-20-14-7-5-13(19-3)6-8-14/h4-8H,1,9-11H2,2-3H3
InChIKeyJCCZEBKMZGPTCH-UHFFFAOYSA-N
XLogP2.95
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(3-chlorophenoxy)ethylsulfanyl]-5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazole
CID 16541114
N-[1-[5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-2-(4-methoxyphenyl)acetamide
CID 2964982
N-[(1R)-1-[5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-2-(4-methoxyphenyl)acetamide
CID 40836461
3-(4-methoxyphenyl)-5-[2-(4-methoxyphenyl)ethylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 7813876
3-[2-(4-methylphenoxy)ethylsulfanyl]-5-(phenylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazole
CID 21012692
2-fluoro-N-[2-[5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 3454743
3-(benzenesulfonylmethyl)-5-[3-(4-methoxyphenoxy)propylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 23406690
4-[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzonitrile
CID 42976429
(3R)-3-[5-[3-(4-methoxyphenoxy)propylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]thiolane 1,1-dioxide
CID 36792871
2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenoxyethyl)acetamide
CID 78801003
3-[2-(4-methoxyphenoxy)ethylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazol-4-amine
CID 2659128
3-(4-methoxyphenyl)-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-4-amine
CID 2524673

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methoxyphenoxy)ethylsulfanyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole?
The IUPAC name of 3-[2-(4-methoxyphenoxy)ethylsulfanyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole (CID 45008665) is 3-[2-(4-methoxyphenoxy)ethylsulfanyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole.
What is the SMILES notation for 3-[2-(4-methoxyphenoxy)ethylsulfanyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole?
The canonical SMILES for 3-[2-(4-methoxyphenoxy)ethylsulfanyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole is C=CCn1c(C)nnc1SCCOc1ccc(OC)cc1.
What is the InChIKey of 3-[2-(4-methoxyphenoxy)ethylsulfanyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole?
The InChIKey is JCCZEBKMZGPTCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2S/c1-4-9-18-12(2)16-17-15(18)21-11-10-20-14-7-5-13(19-3)6-8-14/h4-8H,1,9-11H2,2-3H3.
What are the key properties of 3-[2-(4-methoxyphenoxy)ethylsulfanyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole?
3-[2-(4-methoxyphenoxy)ethylsulfanyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole has a molecular weight of 305.40 g/mol, XLogP of 2.95, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methoxyphenoxy)ethylsulfanyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole is sourced from PubChem (CID 45008665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).