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

C14H17N3S — CID 113300047

IUPAC3-(2,3-dihydro-1H-inden-5-yl)-4-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCn1c(-c2ccc3c(c2)CCC3)n[nH]c1=S
InChIInChI=1S/C14H17N3S/c1-2-8-17-13(15-16-14(17)18)12-7-6-10-4-3-5-11(10)9-12/h6-7,9H,2-5,8H2,1H3,(H,16,18)
InChIKeyUWHCRENAXJRKEI-UHFFFAOYSA-N
MW259.38 g/mol
LogP3.51
Rot. Bonds3

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

3-(2,3-dihydro-1H-inden-5-yl)-4-propyl-1H-1,2,4-triazole-5-thione (PubChem CID 113300047) has the molecular formula C14H17N3S and a molecular weight of 259.38 g/mol. Its IUPAC name is 3-(2,3-dihydro-1H-inden-5-yl)-4-propyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2,3-dihydro-1H-inden-5-yl)-4-propyl-1H-1,2,4-triazole-5-thione
PubChem CID113300047
Molecular FormulaC14H17N3S
Molecular Weight259.38 g/mol
Exact Mass259.11
IUPAC Name3-(2,3-dihydro-1H-inden-5-yl)-4-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCn1c(-c2ccc3c(c2)CCC3)n[nH]c1=S
InChIInChI=1S/C14H17N3S/c1-2-8-17-13(15-16-14(17)18)12-7-6-10-4-3-5-11(10)9-12/h6-7,9H,2-5,8H2,1H3,(H,16,18)
InChIKeyUWHCRENAXJRKEI-UHFFFAOYSA-N
XLogP3.51
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 ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-(2,3-dihydro-1H-inden-5-yl)-4-propyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2,3-dihydro-1H-inden-5-yl)-4-propyl-1H-1,2,4-triazole-5-thione (CID 113300047) is 3-(2,3-dihydro-1H-inden-5-yl)-4-propyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2,3-dihydro-1H-inden-5-yl)-4-propyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2,3-dihydro-1H-inden-5-yl)-4-propyl-1H-1,2,4-triazole-5-thione is CCCn1c(-c2ccc3c(c2)CCC3)n[nH]c1=S.
What is the InChIKey of 3-(2,3-dihydro-1H-inden-5-yl)-4-propyl-1H-1,2,4-triazole-5-thione?
The InChIKey is UWHCRENAXJRKEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3S/c1-2-8-17-13(15-16-14(17)18)12-7-6-10-4-3-5-11(10)9-12/h6-7,9H,2-5,8H2,1H3,(H,16,18).
What are the key properties of 3-(2,3-dihydro-1H-inden-5-yl)-4-propyl-1H-1,2,4-triazole-5-thione?
3-(2,3-dihydro-1H-inden-5-yl)-4-propyl-1H-1,2,4-triazole-5-thione has a molecular weight of 259.38 g/mol, XLogP of 3.51, 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-5-yl)-4-propyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 113300047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).