4-(4-ethoxyphenyl)-3-(2-methylpropyl)-1H-1,2,4-triazole-5-thione

C14H19N3OS — CID 17370733

IUPAC4-(4-ethoxyphenyl)-3-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
SMILESCCOc1ccc(-n2c(CC(C)C)n[nH]c2=S)cc1
InChIInChI=1S/C14H19N3OS/c1-4-18-12-7-5-11(6-8-12)17-13(9-10(2)3)15-16-14(17)19/h5-8,10H,4,9H2,1-3H3,(H,16,19)
InChIKeyPKOPRGOMTDEVQR-UHFFFAOYSA-N
MW277.39 g/mol
LogP3.53
Rot. Bonds5

About 4-(4-ethoxyphenyl)-3-(2-methylpropyl)-1H-1,2,4-triazole-5-thione

4-(4-ethoxyphenyl)-3-(2-methylpropyl)-1H-1,2,4-triazole-5-thione (PubChem CID 17370733) has the molecular formula C14H19N3OS and a molecular weight of 277.39 g/mol. Its IUPAC name is 4-(4-ethoxyphenyl)-3-(2-methylpropyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(4-ethoxyphenyl)-3-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
PubChem CID17370733
Molecular FormulaC14H19N3OS
Molecular Weight277.39 g/mol
Exact Mass277.12
IUPAC Name4-(4-ethoxyphenyl)-3-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
SMILESCCOc1ccc(-n2c(CC(C)C)n[nH]c2=S)cc1
InChIInChI=1S/C14H19N3OS/c1-4-18-12-7-5-11(6-8-12)17-13(9-10(2)3)15-16-14(17)19/h5-8,10H,4,9H2,1-3H3,(H,16,19)
InChIKeyPKOPRGOMTDEVQR-UHFFFAOYSA-N
XLogP3.53
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 53.53
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-(4-ethoxyphenyl)-3-(2-methylpropyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(4-ethoxyphenyl)-3-(2-methylpropyl)-1H-1,2,4-triazole-5-thione (CID 17370733) is 4-(4-ethoxyphenyl)-3-(2-methylpropyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(4-ethoxyphenyl)-3-(2-methylpropyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(4-ethoxyphenyl)-3-(2-methylpropyl)-1H-1,2,4-triazole-5-thione is CCOc1ccc(-n2c(CC(C)C)n[nH]c2=S)cc1.
What is the InChIKey of 4-(4-ethoxyphenyl)-3-(2-methylpropyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is PKOPRGOMTDEVQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3OS/c1-4-18-12-7-5-11(6-8-12)17-13(9-10(2)3)15-16-14(17)19/h5-8,10H,4,9H2,1-3H3,(H,16,19).
What are the key properties of 4-(4-ethoxyphenyl)-3-(2-methylpropyl)-1H-1,2,4-triazole-5-thione?
4-(4-ethoxyphenyl)-3-(2-methylpropyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 277.39 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethoxyphenyl)-3-(2-methylpropyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 17370733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).