4-cyclopropyl-2-[[(4-ethoxyphenyl)methyl-methylamino]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione

C21H25N5OS — CID 18093149

IUPAC4-cyclopropyl-2-[[(4-ethoxyphenyl)methyl-methylamino]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione
SMILESCCOc1ccc(CN(C)Cn2nc(-c3ccncc3)n(C3CC3)c2=S)cc1
InChIInChI=1S/C21H25N5OS/c1-3-27-19-8-4-16(5-9-19)14-24(2)15-25-21(28)26(18-6-7-18)20(23-25)17-10-12-22-13-11-17/h4-5,8-13,18H,3,6-7,14-15H2,1-2H3
InChIKeyFOUVSKUTIIGGAB-UHFFFAOYSA-N
MW395.53 g/mol
LogP4.30
Rot. Bonds8

About 4-cyclopropyl-2-[[(4-ethoxyphenyl)methyl-methylamino]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione

4-cyclopropyl-2-[[(4-ethoxyphenyl)methyl-methylamino]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione (PubChem CID 18093149) has the molecular formula C21H25N5OS and a molecular weight of 395.53 g/mol. Its IUPAC name is 4-cyclopropyl-2-[[(4-ethoxyphenyl)methyl-methylamino]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name4-cyclopropyl-2-[[(4-ethoxyphenyl)methyl-methylamino]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione
PubChem CID18093149
Molecular FormulaC21H25N5OS
Molecular Weight395.53 g/mol
Exact Mass395.18
IUPAC Name4-cyclopropyl-2-[[(4-ethoxyphenyl)methyl-methylamino]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione
SMILESCCOc1ccc(CN(C)Cn2nc(-c3ccncc3)n(C3CC3)c2=S)cc1
InChIInChI=1S/C21H25N5OS/c1-3-27-19-8-4-16(5-9-19)14-24(2)15-25-21(28)26(18-6-7-18)20(23-25)17-10-12-22-13-11-17/h4-5,8-13,18H,3,6-7,14-15H2,1-2H3
InChIKeyFOUVSKUTIIGGAB-UHFFFAOYSA-N
XLogP4.30
TPSA48.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-cyclopropyl-2-[[(4-ethoxyphenyl)methyl-methylamino]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione?
The IUPAC name of 4-cyclopropyl-2-[[(4-ethoxyphenyl)methyl-methylamino]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione (CID 18093149) is 4-cyclopropyl-2-[[(4-ethoxyphenyl)methyl-methylamino]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione.
What is the SMILES notation for 4-cyclopropyl-2-[[(4-ethoxyphenyl)methyl-methylamino]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione?
The canonical SMILES for 4-cyclopropyl-2-[[(4-ethoxyphenyl)methyl-methylamino]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione is CCOc1ccc(CN(C)Cn2nc(-c3ccncc3)n(C3CC3)c2=S)cc1.
What is the InChIKey of 4-cyclopropyl-2-[[(4-ethoxyphenyl)methyl-methylamino]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione?
The InChIKey is FOUVSKUTIIGGAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5OS/c1-3-27-19-8-4-16(5-9-19)14-24(2)15-25-21(28)26(18-6-7-18)20(23-25)17-10-12-22-13-11-17/h4-5,8-13,18H,3,6-7,14-15H2,1-2H3.
What are the key properties of 4-cyclopropyl-2-[[(4-ethoxyphenyl)methyl-methylamino]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione?
4-cyclopropyl-2-[[(4-ethoxyphenyl)methyl-methylamino]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione has a molecular weight of 395.53 g/mol, XLogP of 4.30, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-2-[[(4-ethoxyphenyl)methyl-methylamino]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione is sourced from PubChem (CID 18093149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).