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

C14H17N3S — CID 106893144

IUPAC3-(2,3-dihydro-1H-inden-2-yl)-4-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCn1c(C2Cc3ccccc3C2)n[nH]c1=S
InChIInChI=1S/C14H17N3S/c1-2-7-17-13(15-16-14(17)18)12-8-10-5-3-4-6-11(10)9-12/h3-6,12H,2,7-9H2,1H3,(H,16,18)
InChIKeyOUQWUHYZGHIVGQ-UHFFFAOYSA-N
MW259.38 g/mol
LogP3.23
Rot. Bonds3

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

3-(2,3-dihydro-1H-inden-2-yl)-4-propyl-1H-1,2,4-triazole-5-thione (PubChem CID 106893144) has the molecular formula C14H17N3S and a molecular weight of 259.38 g/mol. Its IUPAC name is 3-(2,3-dihydro-1H-inden-2-yl)-4-propyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2,3-dihydro-1H-inden-2-yl)-4-propyl-1H-1,2,4-triazole-5-thione
PubChem CID106893144
Molecular FormulaC14H17N3S
Molecular Weight259.38 g/mol
Exact Mass259.11
IUPAC Name3-(2,3-dihydro-1H-inden-2-yl)-4-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCn1c(C2Cc3ccccc3C2)n[nH]c1=S
InChIInChI=1S/C14H17N3S/c1-2-7-17-13(15-16-14(17)18)12-8-10-5-3-4-6-11(10)9-12/h3-6,12H,2,7-9H2,1H3,(H,16,18)
InChIKeyOUQWUHYZGHIVGQ-UHFFFAOYSA-N
XLogP3.23
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.38
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-cyclopentyl-4-propyl-1H-1,2,4-triazole-5-thione
CID 115389911
3-(4-tert-butylcyclohexyl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 115389781
3-(oxan-3-yl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 115389937
4-butyl-3-cyclobutyl-1H-1,2,4-triazole-5-thione
CID 165463710
3-(2,3-dihydroindol-1-yl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 43645519
3-cyclopropyl-4-[2-(2-methoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione
CID 106259944
4-ethyl-3-(2-phenylcyclopropyl)-1H-1,2,4-triazole-5-thione
CID 17022621
4-ethyl-3-(3-hydroxycyclobutyl)-1H-1,2,4-triazole-5-thione
CID 115389624
3-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-4-ethyl-1H-1,2,4-triazole-5-thione
CID 115389655
(2S)-N-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-2-methyl-3,4-dihydro-1H-naphthalene-2-carboxamide
CID 99812399
4-(2-aminoethyl)-3-cyclopropyl-1H-1,2,4-triazole-5-thione;hydrochloride
CID 54594434
4-propyl-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione
CID 115389712

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1H-inden-2-yl)-4-propyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2,3-dihydro-1H-inden-2-yl)-4-propyl-1H-1,2,4-triazole-5-thione (CID 106893144) is 3-(2,3-dihydro-1H-inden-2-yl)-4-propyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2,3-dihydro-1H-inden-2-yl)-4-propyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2,3-dihydro-1H-inden-2-yl)-4-propyl-1H-1,2,4-triazole-5-thione is CCCn1c(C2Cc3ccccc3C2)n[nH]c1=S.
What is the InChIKey of 3-(2,3-dihydro-1H-inden-2-yl)-4-propyl-1H-1,2,4-triazole-5-thione?
The InChIKey is OUQWUHYZGHIVGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3S/c1-2-7-17-13(15-16-14(17)18)12-8-10-5-3-4-6-11(10)9-12/h3-6,12H,2,7-9H2,1H3,(H,16,18).
What are the key properties of 3-(2,3-dihydro-1H-inden-2-yl)-4-propyl-1H-1,2,4-triazole-5-thione?
3-(2,3-dihydro-1H-inden-2-yl)-4-propyl-1H-1,2,4-triazole-5-thione has a molecular weight of 259.38 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1H-inden-2-yl)-4-propyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 106893144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).