3-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-4-ethyl-1H-1,2,4-triazole-5-thione

C15H17N3S — CID 115389655

IUPAC3-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-4-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCn1c(C2C3CCc4ccccc4C32)n[nH]c1=S
InChIInChI=1S/C15H17N3S/c1-2-18-14(16-17-15(18)19)13-11-8-7-9-5-3-4-6-10(9)12(11)13/h3-6,11-13H,2,7-8H2,1H3,(H,17,19)
InChIKeyXNENWTFIIOZVPG-UHFFFAOYSA-N
MW271.39 g/mol
LogP3.40
Rot. Bonds2

About 3-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-4-ethyl-1H-1,2,4-triazole-5-thione

3-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-4-ethyl-1H-1,2,4-triazole-5-thione (PubChem CID 115389655) has the molecular formula C15H17N3S and a molecular weight of 271.39 g/mol. Its IUPAC name is 3-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-4-ethyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-4-ethyl-1H-1,2,4-triazole-5-thione
PubChem CID115389655
Molecular FormulaC15H17N3S
Molecular Weight271.39 g/mol
Exact Mass271.11
IUPAC Name3-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-4-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCn1c(C2C3CCc4ccccc4C32)n[nH]c1=S
InChIInChI=1S/C15H17N3S/c1-2-18-14(16-17-15(18)19)13-11-8-7-9-5-3-4-6-10(9)12(11)13/h3-6,11-13H,2,7-8H2,1H3,(H,17,19)
InChIKeyXNENWTFIIOZVPG-UHFFFAOYSA-N
XLogP3.40
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 53.40
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-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-4-ethyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-4-ethyl-1H-1,2,4-triazole-5-thione (CID 115389655) is 3-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-4-ethyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-4-ethyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-4-ethyl-1H-1,2,4-triazole-5-thione is CCn1c(C2C3CCc4ccccc4C32)n[nH]c1=S.
What is the InChIKey of 3-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-4-ethyl-1H-1,2,4-triazole-5-thione?
The InChIKey is XNENWTFIIOZVPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3S/c1-2-18-14(16-17-15(18)19)13-11-8-7-9-5-3-4-6-10(9)12(11)13/h3-6,11-13H,2,7-8H2,1H3,(H,17,19).
What are the key properties of 3-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-4-ethyl-1H-1,2,4-triazole-5-thione?
3-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-4-ethyl-1H-1,2,4-triazole-5-thione has a molecular weight of 271.39 g/mol, XLogP of 3.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-4-ethyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 115389655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).