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

C11H13N3OS — CID 748123

IUPAC4-ethyl-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCCn1c(-c2ccccc2OC)n[nH]c1=S
InChIInChI=1S/C11H13N3OS/c1-3-14-10(12-13-11(14)16)8-6-4-5-7-9(8)15-2/h4-7H,3H2,1-2H3,(H,13,16)
InChIKeyKYWIYTQTBIVIRN-UHFFFAOYSA-N
MW235.31 g/mol
LogP2.64
Rot. Bonds3

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

4-ethyl-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 748123) has the molecular formula C11H13N3OS and a molecular weight of 235.31 g/mol. Its IUPAC name is 4-ethyl-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-ethyl-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID748123
Molecular FormulaC11H13N3OS
Molecular Weight235.31 g/mol
Exact Mass235.08
IUPAC Name4-ethyl-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCCn1c(-c2ccccc2OC)n[nH]c1=S
InChIInChI=1S/C11H13N3OS/c1-3-14-10(12-13-11(14)16)8-6-4-5-7-9(8)15-2/h4-7H,3H2,1-2H3,(H,13,16)
InChIKeyKYWIYTQTBIVIRN-UHFFFAOYSA-N
XLogP2.64
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-ethyl-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione (CID 748123) is 4-ethyl-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-ethyl-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-ethyl-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione is CCn1c(-c2ccccc2OC)n[nH]c1=S.
What is the InChIKey of 4-ethyl-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is KYWIYTQTBIVIRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3OS/c1-3-14-10(12-13-11(14)16)8-6-4-5-7-9(8)15-2/h4-7H,3H2,1-2H3,(H,13,16).
What are the key properties of 4-ethyl-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
4-ethyl-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 235.31 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 748123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).