4-ethyl-3-[3-(4-methoxy-3-methylphenyl)propyl]-1H-1,2,4-triazole-5-thione

C15H21N3OS — CID 971813

IUPAC4-ethyl-3-[3-(4-methoxy-3-methylphenyl)propyl]-1H-1,2,4-triazole-5-thione
SMILESCCn1c(CCCc2ccc(OC)c(C)c2)n[nH]c1=S
InChIInChI=1S/C15H21N3OS/c1-4-18-14(16-17-15(18)20)7-5-6-12-8-9-13(19-3)11(2)10-12/h8-10H,4-7H2,1-3H3,(H,17,20)
InChIKeyGVPSTMOLMZIYOH-UHFFFAOYSA-N
MW291.42 g/mol
LogP3.45
Rot. Bonds6

About 4-ethyl-3-[3-(4-methoxy-3-methylphenyl)propyl]-1H-1,2,4-triazole-5-thione

4-ethyl-3-[3-(4-methoxy-3-methylphenyl)propyl]-1H-1,2,4-triazole-5-thione (PubChem CID 971813) has the molecular formula C15H21N3OS and a molecular weight of 291.42 g/mol. Its IUPAC name is 4-ethyl-3-[3-(4-methoxy-3-methylphenyl)propyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-ethyl-3-[3-(4-methoxy-3-methylphenyl)propyl]-1H-1,2,4-triazole-5-thione
PubChem CID971813
Molecular FormulaC15H21N3OS
Molecular Weight291.42 g/mol
Exact Mass291.14
IUPAC Name4-ethyl-3-[3-(4-methoxy-3-methylphenyl)propyl]-1H-1,2,4-triazole-5-thione
SMILESCCn1c(CCCc2ccc(OC)c(C)c2)n[nH]c1=S
InChIInChI=1S/C15H21N3OS/c1-4-18-14(16-17-15(18)20)7-5-6-12-8-9-13(19-3)11(2)10-12/h8-10H,4-7H2,1-3H3,(H,17,20)
InChIKeyGVPSTMOLMZIYOH-UHFFFAOYSA-N
XLogP3.45
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-ethyl-3-[3-(4-methoxy-3-methylphenyl)propyl]-1H-1,2,4-triazole-5-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-allyl-5-(2-methoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 695060
4-amino-5-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazole-3-thiol
CID 823320
4-allyl-5-(2-ethoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 6484630
4-Benzyl-5-(2-methoxy-phenyl)-4H-[1,2,4]triazole-3-thiol
CID 864561
4-allyl-5-(4-methoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 764321
3-[(4-ethylphenoxy)methyl]-4-(6-methylheptan-2-yl)-1H-1,2,4-triazole-5-thione
CID 3685837
5-(4-methoxyphenyl)-4-(2-methylpropyl)-4H-1,2,4-triazole-3-thiol
CID 3717628
5-[3-(4-Methoxy-3-methyl-phenyl)-propyl]-4-methyl-4H-[1,2,4]triazole-3-thiol
CID 1092810
4-allyl-5-{2-[(4-methoxy-3-methylbenzyl)thio]ethyl}-4H-1,2,4-triazole-3-thiol
CID 2981778
4-cyclohexyl-5-(4-methoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 696380
4-(phenylmethyl)-3-[2-(4-propoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione
CID 1903751
4-benzyl-3-[2-(4-propan-2-yloxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione
CID 2237663

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-[3-(4-methoxy-3-methylphenyl)propyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-ethyl-3-[3-(4-methoxy-3-methylphenyl)propyl]-1H-1,2,4-triazole-5-thione (CID 971813) is 4-ethyl-3-[3-(4-methoxy-3-methylphenyl)propyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-ethyl-3-[3-(4-methoxy-3-methylphenyl)propyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-ethyl-3-[3-(4-methoxy-3-methylphenyl)propyl]-1H-1,2,4-triazole-5-thione is CCn1c(CCCc2ccc(OC)c(C)c2)n[nH]c1=S.
What is the InChIKey of 4-ethyl-3-[3-(4-methoxy-3-methylphenyl)propyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is GVPSTMOLMZIYOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3OS/c1-4-18-14(16-17-15(18)20)7-5-6-12-8-9-13(19-3)11(2)10-12/h8-10H,4-7H2,1-3H3,(H,17,20).
What are the key properties of 4-ethyl-3-[3-(4-methoxy-3-methylphenyl)propyl]-1H-1,2,4-triazole-5-thione?
4-ethyl-3-[3-(4-methoxy-3-methylphenyl)propyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 291.42 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-[3-(4-methoxy-3-methylphenyl)propyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 971813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).