3-(2-ethoxyphenyl)-5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole

C21H23N3OS — CID 19732004

IUPAC3-(2-ethoxyphenyl)-5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(SCc2cccc(C)c2)nnc1-c1ccccc1OCC
InChIInChI=1S/C21H23N3OS/c1-4-13-24-20(18-11-6-7-12-19(18)25-5-2)22-23-21(24)26-15-17-10-8-9-16(3)14-17/h4,6-12,14H,1,5,13,15H2,2-3H3
InChIKeySKXGZVYAQJEREC-UHFFFAOYSA-N
MW365.50 g/mol
LogP5.13
Rot. Bonds8

About 3-(2-ethoxyphenyl)-5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole

3-(2-ethoxyphenyl)-5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole (PubChem CID 19732004) has the molecular formula C21H23N3OS and a molecular weight of 365.50 g/mol. Its IUPAC name is 3-(2-ethoxyphenyl)-5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(2-ethoxyphenyl)-5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
PubChem CID19732004
Molecular FormulaC21H23N3OS
Molecular Weight365.50 g/mol
Exact Mass365.16
IUPAC Name3-(2-ethoxyphenyl)-5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(SCc2cccc(C)c2)nnc1-c1ccccc1OCC
InChIInChI=1S/C21H23N3OS/c1-4-13-24-20(18-11-6-7-12-19(18)25-5-2)22-23-21(24)26-15-17-10-8-9-16(3)14-17/h4,6-12,14H,1,5,13,15H2,2-3H3
InChIKeySKXGZVYAQJEREC-UHFFFAOYSA-N
XLogP5.13
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.50
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2-ethoxyphenyl)-5-(naphthalen-1-ylmethylsulfanyl)-4-prop-2-enyl-1,2,4-triazole
CID 19732011
3-[(3-bromophenyl)methylsulfanyl]-5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazole
CID 7897444
3-(4-ethyl-5-methylthiophen-3-yl)-5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 19721689
methyl 2-[[5-(2-ethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 17263504
3-(2-methoxyphenyl)-5-[(4-phenylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 7897446
N-(2,6-dimethylphenyl)-2-[[5-(2-ethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19732067
N-(2,6-diethylphenyl)-2-[[5-(2-ethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19732068
3-[(3-chlorophenyl)methylsulfanyl]-5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazole
CID 112784613
3-(2-fluorophenyl)-5-[(3-propan-2-yloxyphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 112831300
3-[5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]propanamide
CID 142257255
3-[(3-fluorophenyl)methylsulfanyl]-5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazole
CID 19726198
3-[(3,4-dimethylphenoxy)methyl]-5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 21165752

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxyphenyl)-5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?
The IUPAC name of 3-(2-ethoxyphenyl)-5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole (CID 19732004) is 3-(2-ethoxyphenyl)-5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole.
What is the SMILES notation for 3-(2-ethoxyphenyl)-5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?
The canonical SMILES for 3-(2-ethoxyphenyl)-5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole is C=CCn1c(SCc2cccc(C)c2)nnc1-c1ccccc1OCC.
What is the InChIKey of 3-(2-ethoxyphenyl)-5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?
The InChIKey is SKXGZVYAQJEREC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3OS/c1-4-13-24-20(18-11-6-7-12-19(18)25-5-2)22-23-21(24)26-15-17-10-8-9-16(3)14-17/h4,6-12,14H,1,5,13,15H2,2-3H3.
What are the key properties of 3-(2-ethoxyphenyl)-5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?
3-(2-ethoxyphenyl)-5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole has a molecular weight of 365.50 g/mol, XLogP of 5.13, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxyphenyl)-5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole is sourced from PubChem (CID 19732004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).