4-butyl-3-(2-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)-1H-1,2,4-triazole-5-thione

C15H20N4S — CID 82452245

IUPAC4-butyl-3-(2-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)-1H-1,2,4-triazole-5-thione
SMILESCCCCn1c(-c2cc3c(nc2C)CCC3)n[nH]c1=S
InChIInChI=1S/C15H20N4S/c1-3-4-8-19-14(17-18-15(19)20)12-9-11-6-5-7-13(11)16-10(12)2/h9H,3-8H2,1-2H3,(H,18,20)
InChIKeyANUGWRAFWYINDS-UHFFFAOYSA-N
MW288.42 g/mol
LogP3.60
Rot. Bonds4

About 4-butyl-3-(2-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)-1H-1,2,4-triazole-5-thione

4-butyl-3-(2-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 82452245) has the molecular formula C15H20N4S and a molecular weight of 288.42 g/mol. Its IUPAC name is 4-butyl-3-(2-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-butyl-3-(2-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)-1H-1,2,4-triazole-5-thione
PubChem CID82452245
Molecular FormulaC15H20N4S
Molecular Weight288.42 g/mol
Exact Mass288.14
IUPAC Name4-butyl-3-(2-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)-1H-1,2,4-triazole-5-thione
SMILESCCCCn1c(-c2cc3c(nc2C)CCC3)n[nH]c1=S
InChIInChI=1S/C15H20N4S/c1-3-4-8-19-14(17-18-15(19)20)12-9-11-6-5-7-13(11)16-10(12)2/h9H,3-8H2,1-2H3,(H,18,20)
InChIKeyANUGWRAFWYINDS-UHFFFAOYSA-N
XLogP3.60
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.42
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 82452246
1-methyl-3-(4-propyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-5,6,7,8-tetrahydroquinolin-2-one
CID 82522622
3-(2,3-dihydro-1H-inden-5-yl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 113300047
3-[4-(2-methoxyethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-1-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-one
CID 82523315
4-butyl-3-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)-1H-1,2,4-triazole-5-thione
CID 82515030
3-(4-butyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-6-methyl-1-propan-2-ylpyridin-2-one
CID 82525259
4-butyl-3-(4-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 165351003
3-(2,4-dimethylphenyl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 115389889
4-butyl-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 2219373
4-butyl-3-cyclobutyl-1H-1,2,4-triazole-5-thione
CID 165463710
3-(2-fluoro-4-hydroxyphenyl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 136751662
3-(2-bromo-5-fluorophenyl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 113300009

Frequently Asked Questions

What is the IUPAC name of 4-butyl-3-(2-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-butyl-3-(2-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)-1H-1,2,4-triazole-5-thione (CID 82452245) is 4-butyl-3-(2-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-butyl-3-(2-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-butyl-3-(2-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)-1H-1,2,4-triazole-5-thione is CCCCn1c(-c2cc3c(nc2C)CCC3)n[nH]c1=S.
What is the InChIKey of 4-butyl-3-(2-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is ANUGWRAFWYINDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4S/c1-3-4-8-19-14(17-18-15(19)20)12-9-11-6-5-7-13(11)16-10(12)2/h9H,3-8H2,1-2H3,(H,18,20).
What are the key properties of 4-butyl-3-(2-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)-1H-1,2,4-triazole-5-thione?
4-butyl-3-(2-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 288.42 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-3-(2-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 82452245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).