4-(6-aminohexyl)-3-naphthalen-2-yl-1H-1,2,4-triazole-5-thione

C18H22N4S — CID 141071987

IUPAC4-(6-aminohexyl)-3-naphthalen-2-yl-1H-1,2,4-triazole-5-thione
SMILESNCCCCCCn1c(-c2ccc3ccccc3c2)n[nH]c1=S
InChIInChI=1S/C18H22N4S/c19-11-5-1-2-6-12-22-17(20-21-18(22)23)16-10-9-14-7-3-4-8-15(14)13-16/h3-4,7-10,13H,1-2,5-6,11-12,19H2,(H,21,23)
InChIKeyYRXHKKPZDUFHPF-UHFFFAOYSA-N
MW326.47 g/mol
LogP4.28
Rot. Bonds7

About 4-(6-aminohexyl)-3-naphthalen-2-yl-1H-1,2,4-triazole-5-thione

4-(6-aminohexyl)-3-naphthalen-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 141071987) has the molecular formula C18H22N4S and a molecular weight of 326.47 g/mol. Its IUPAC name is 4-(6-aminohexyl)-3-naphthalen-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(6-aminohexyl)-3-naphthalen-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID141071987
Molecular FormulaC18H22N4S
Molecular Weight326.47 g/mol
Exact Mass326.16
IUPAC Name4-(6-aminohexyl)-3-naphthalen-2-yl-1H-1,2,4-triazole-5-thione
SMILESNCCCCCCn1c(-c2ccc3ccccc3c2)n[nH]c1=S
InChIInChI=1S/C18H22N4S/c19-11-5-1-2-6-12-22-17(20-21-18(22)23)16-10-9-14-7-3-4-8-15(14)13-16/h3-4,7-10,13H,1-2,5-6,11-12,19H2,(H,21,23)
InChIKeyYRXHKKPZDUFHPF-UHFFFAOYSA-N
XLogP4.28
TPSA59.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.47
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-ethyl-3-naphthalen-2-yl-1H-1,2,4-triazole-5-thione
CID 115389682
4-tert-butyl-3-naphthalen-2-yl-1H-1,2,4-triazole-5-thione
CID 115390750
2-[[(3-naphthalen-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)amino]methyl]benzoic acid
CID 146562868
3-(3,4-dimethylphenyl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 115389953
4-butyl-3-(4-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 165351003
3-(3-nitrophenyl)-4-pentyl-1H-1,2,4-triazole-5-thione
CID 165350812
4-ethyl-3-[3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]-1H-1,2,4-triazole-5-thione
CID 57386483
N-[3-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propyl]methanesulfonamide
CID 106338188
3-(3-bromo-4-methylphenyl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 115389763
4-(2-fluoroethyl)-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 165482341
4-butyl-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 2219373
3-(2,3-dihydro-1H-inden-5-yl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 113300047

Frequently Asked Questions

What is the IUPAC name of 4-(6-aminohexyl)-3-naphthalen-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(6-aminohexyl)-3-naphthalen-2-yl-1H-1,2,4-triazole-5-thione (CID 141071987) is 4-(6-aminohexyl)-3-naphthalen-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(6-aminohexyl)-3-naphthalen-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(6-aminohexyl)-3-naphthalen-2-yl-1H-1,2,4-triazole-5-thione is NCCCCCCn1c(-c2ccc3ccccc3c2)n[nH]c1=S.
What is the InChIKey of 4-(6-aminohexyl)-3-naphthalen-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is YRXHKKPZDUFHPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4S/c19-11-5-1-2-6-12-22-17(20-21-18(22)23)16-10-9-14-7-3-4-8-15(14)13-16/h3-4,7-10,13H,1-2,5-6,11-12,19H2,(H,21,23).
What are the key properties of 4-(6-aminohexyl)-3-naphthalen-2-yl-1H-1,2,4-triazole-5-thione?
4-(6-aminohexyl)-3-naphthalen-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 326.47 g/mol, XLogP of 4.28, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-aminohexyl)-3-naphthalen-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 141071987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).