3-(2,3-dihydroindol-1-yl)-4-propyl-1H-1,2,4-triazole-5-thione

C13H16N4S — CID 43645519

IUPAC3-(2,3-dihydroindol-1-yl)-4-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCn1c(N2CCc3ccccc32)n[nH]c1=S
InChIInChI=1S/C13H16N4S/c1-2-8-17-12(14-15-13(17)18)16-9-7-10-5-3-4-6-11(10)16/h3-6H,2,7-9H2,1H3,(H,15,18)
InChIKeyNFXCVXPWDYTKQS-UHFFFAOYSA-N
MW260.37 g/mol
LogP3.04
Rot. Bonds3

About 3-(2,3-dihydroindol-1-yl)-4-propyl-1H-1,2,4-triazole-5-thione

3-(2,3-dihydroindol-1-yl)-4-propyl-1H-1,2,4-triazole-5-thione (PubChem CID 43645519) has the molecular formula C13H16N4S and a molecular weight of 260.37 g/mol. Its IUPAC name is 3-(2,3-dihydroindol-1-yl)-4-propyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2,3-dihydroindol-1-yl)-4-propyl-1H-1,2,4-triazole-5-thione
PubChem CID43645519
Molecular FormulaC13H16N4S
Molecular Weight260.37 g/mol
Exact Mass260.11
IUPAC Name3-(2,3-dihydroindol-1-yl)-4-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCn1c(N2CCc3ccccc32)n[nH]c1=S
InChIInChI=1S/C13H16N4S/c1-2-8-17-12(14-15-13(17)18)16-9-7-10-5-3-4-6-11(10)16/h3-6H,2,7-9H2,1H3,(H,15,18)
InChIKeyNFXCVXPWDYTKQS-UHFFFAOYSA-N
XLogP3.04
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.37
LogP ≤ 53.04
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

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CID 106893144
3-(4-tert-butylpiperidin-1-yl)-4-propyl-1H-1,2,4-triazole-5-thione
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3-(2,3-dihydro-1H-inden-5-yl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 113300047
3-(1,3-dihydroisoindol-2-yl)-4-methyl-1H-1,2,4-triazole-5-thione
CID 62206965
3-(3-phenylpropyl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 113300020
4-propyl-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione
CID 115389712
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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydroindol-1-yl)-4-propyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2,3-dihydroindol-1-yl)-4-propyl-1H-1,2,4-triazole-5-thione (CID 43645519) is 3-(2,3-dihydroindol-1-yl)-4-propyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2,3-dihydroindol-1-yl)-4-propyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2,3-dihydroindol-1-yl)-4-propyl-1H-1,2,4-triazole-5-thione is CCCn1c(N2CCc3ccccc32)n[nH]c1=S.
What is the InChIKey of 3-(2,3-dihydroindol-1-yl)-4-propyl-1H-1,2,4-triazole-5-thione?
The InChIKey is NFXCVXPWDYTKQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4S/c1-2-8-17-12(14-15-13(17)18)16-9-7-10-5-3-4-6-11(10)16/h3-6H,2,7-9H2,1H3,(H,15,18).
What are the key properties of 3-(2,3-dihydroindol-1-yl)-4-propyl-1H-1,2,4-triazole-5-thione?
3-(2,3-dihydroindol-1-yl)-4-propyl-1H-1,2,4-triazole-5-thione has a molecular weight of 260.37 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydroindol-1-yl)-4-propyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 43645519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).