4-propan-2-yl-3-(1,2,3,4-tetrahydronaphthalen-1-yl)-1H-1,2,4-triazole-5-thione

C15H19N3S — CID 115390103

IUPAC4-propan-2-yl-3-(1,2,3,4-tetrahydronaphthalen-1-yl)-1H-1,2,4-triazole-5-thione
SMILESCC(C)n1c(C2CCCc3ccccc32)n[nH]c1=S
InChIInChI=1S/C15H19N3S/c1-10(2)18-14(16-17-15(18)19)13-9-5-7-11-6-3-4-8-12(11)13/h3-4,6,8,10,13H,5,7,9H2,1-2H3,(H,17,19)
InChIKeyLXLYKDYAUPOXKT-UHFFFAOYSA-N
MW273.40 g/mol
LogP3.99
Rot. Bonds2

About 4-propan-2-yl-3-(1,2,3,4-tetrahydronaphthalen-1-yl)-1H-1,2,4-triazole-5-thione

4-propan-2-yl-3-(1,2,3,4-tetrahydronaphthalen-1-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 115390103) has the molecular formula C15H19N3S and a molecular weight of 273.40 g/mol. Its IUPAC name is 4-propan-2-yl-3-(1,2,3,4-tetrahydronaphthalen-1-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-propan-2-yl-3-(1,2,3,4-tetrahydronaphthalen-1-yl)-1H-1,2,4-triazole-5-thione
PubChem CID115390103
Molecular FormulaC15H19N3S
Molecular Weight273.40 g/mol
Exact Mass273.13
IUPAC Name4-propan-2-yl-3-(1,2,3,4-tetrahydronaphthalen-1-yl)-1H-1,2,4-triazole-5-thione
SMILESCC(C)n1c(C2CCCc3ccccc32)n[nH]c1=S
InChIInChI=1S/C15H19N3S/c1-10(2)18-14(16-17-15(18)19)13-9-5-7-11-6-3-4-8-12(11)13/h3-4,6,8,10,13H,5,7,9H2,1-2H3,(H,17,19)
InChIKeyLXLYKDYAUPOXKT-UHFFFAOYSA-N
XLogP3.99
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 53.99
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

4-methyl-3-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,2,4-triazole
CID 115395374
4-propan-2-yl-3-(thian-2-yl)-1H-1,2,4-triazole-5-thione
CID 115390137
5,6-dimethyl-2-(1,2,3,4-tetrahydronaphthalen-1-yl)-1H-pyrimidine-4-thione
CID 106476770
3-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-4-ethyl-1H-1,2,4-triazole-5-thione
CID 115389655
5-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2H-tetrazole
CID 129369108
3-(phenoxymethyl)-4-(1,2,3,4-tetrahydronaphthalen-1-yl)-1H-1,2,4-triazole-5-thione
CID 11588092
3-(2,4-dihydroxyphenyl)-4-(1,2,3,4-tetrahydronaphthalen-1-yl)-1H-1,2,4-triazole-5-thione
CID 135487502
1-(4-methylphenyl)-1,2,3,4-tetrahydronaphthalene
CID 159713815
5-(1,2,3,4-tetrahydronaphthalen-1-yl)tetrazine
CID 66821619
4-(1,2,3,4-tetrahydronaphthalen-1-yl)thiadiazole
CID 151034122
ethane;2-(1,2,3,4-tetrahydronaphthalen-1-yl)-4,5-dihydro-1H-imidazole
CID 91000724
ethane;1-propan-2-yl-1,2,3,4-tetrahydronaphthalene
CID 144539733

Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yl-3-(1,2,3,4-tetrahydronaphthalen-1-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-propan-2-yl-3-(1,2,3,4-tetrahydronaphthalen-1-yl)-1H-1,2,4-triazole-5-thione (CID 115390103) is 4-propan-2-yl-3-(1,2,3,4-tetrahydronaphthalen-1-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-propan-2-yl-3-(1,2,3,4-tetrahydronaphthalen-1-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-propan-2-yl-3-(1,2,3,4-tetrahydronaphthalen-1-yl)-1H-1,2,4-triazole-5-thione is CC(C)n1c(C2CCCc3ccccc32)n[nH]c1=S.
What is the InChIKey of 4-propan-2-yl-3-(1,2,3,4-tetrahydronaphthalen-1-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is LXLYKDYAUPOXKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3S/c1-10(2)18-14(16-17-15(18)19)13-9-5-7-11-6-3-4-8-12(11)13/h3-4,6,8,10,13H,5,7,9H2,1-2H3,(H,17,19).
What are the key properties of 4-propan-2-yl-3-(1,2,3,4-tetrahydronaphthalen-1-yl)-1H-1,2,4-triazole-5-thione?
4-propan-2-yl-3-(1,2,3,4-tetrahydronaphthalen-1-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 273.40 g/mol, XLogP of 3.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-3-(1,2,3,4-tetrahydronaphthalen-1-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 115390103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).