3-ethyl-4-[1-(4-methoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione

C13H17N3OS — CID 66243245

IUPAC3-ethyl-4-[1-(4-methoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione
SMILESCCc1n[nH]c(=S)n1C(C)c1ccc(OC)cc1
InChIInChI=1S/C13H17N3OS/c1-4-12-14-15-13(18)16(12)9(2)10-5-7-11(17-3)8-6-10/h5-9H,4H2,1-3H3,(H,15,18)
InChIKeyYHXSPEVKWFLWBS-UHFFFAOYSA-N
MW263.37 g/mol
LogP3.12
Rot. Bonds4

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

3-ethyl-4-[1-(4-methoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione (PubChem CID 66243245) has the molecular formula C13H17N3OS and a molecular weight of 263.37 g/mol. Its IUPAC name is 3-ethyl-4-[1-(4-methoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-ethyl-4-[1-(4-methoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione
PubChem CID66243245
Molecular FormulaC13H17N3OS
Molecular Weight263.37 g/mol
Exact Mass263.11
IUPAC Name3-ethyl-4-[1-(4-methoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione
SMILESCCc1n[nH]c(=S)n1C(C)c1ccc(OC)cc1
InChIInChI=1S/C13H17N3OS/c1-4-12-14-15-13(18)16(12)9(2)10-5-7-11(17-3)8-6-10/h5-9H,4H2,1-3H3,(H,15,18)
InChIKeyYHXSPEVKWFLWBS-UHFFFAOYSA-N
XLogP3.12
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-ethyl-4-[1-(4-methoxyphenyl)ethyl]-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

3-amino-4-[1-(4-methoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione
CID 66242232
3-ethyl-4-[(Z)-(4-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5452239
4-[(Z)-(4-methoxyphenyl)methylideneamino]-3-[(4-propan-2-ylphenoxy)methyl]-1H-1,2,4-triazole-5-thione
CID 8864793
3-(benzylsulfanylmethyl)-4-[(1R)-1-phenylethyl]-1H-1,2,4-triazole-5-thione
CID 27518494
3-(benzylsulfanylmethyl)-4-[(1S)-1-phenylethyl]-1H-1,2,4-triazole-5-thione
CID 27518493
3-(methoxymethyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 115390083
4-[4-[(2R)-butan-2-yl]phenyl]-3-(methoxymethyl)-1H-1,2,4-triazole-5-thione
CID 40610068
4-[1-(3-bromophenyl)ethyl]-3-propyl-1H-1,2,4-triazole-5-thione
CID 54967693
3-ethyl-4-(1-pyrrolidin-1-ylpropan-2-yl)-1H-1,2,4-triazole-5-thione
CID 61474457
3-[(4-methoxyphenoxy)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
CID 1092866
3-[1-(4-methoxyphenyl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 17021441
4-butan-2-yl-3-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-one
CID 56713417

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-[1-(4-methoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-ethyl-4-[1-(4-methoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione (CID 66243245) is 3-ethyl-4-[1-(4-methoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-ethyl-4-[1-(4-methoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-ethyl-4-[1-(4-methoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione is CCc1n[nH]c(=S)n1C(C)c1ccc(OC)cc1.
What is the InChIKey of 3-ethyl-4-[1-(4-methoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is YHXSPEVKWFLWBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS/c1-4-12-14-15-13(18)16(12)9(2)10-5-7-11(17-3)8-6-10/h5-9H,4H2,1-3H3,(H,15,18).
What are the key properties of 3-ethyl-4-[1-(4-methoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione?
3-ethyl-4-[1-(4-methoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 263.37 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-[1-(4-methoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 66243245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).