1-(3-amino-1H-1,2,4-triazol-5-yl)-2-octylsulfanylethanethiol

C12H24N4S2 — CID 57217985

IUPAC1-(3-amino-1H-1,2,4-triazol-5-yl)-2-octylsulfanylethanethiol
SMILESCCCCCCCCSCC(S)c1nc(N)n[nH]1
InChIInChI=1S/C12H24N4S2/c1-2-3-4-5-6-7-8-18-9-10(17)11-14-12(13)16-15-11/h10,17H,2-9H2,1H3,(H3,13,14,15,16)
InChIKeyOVBMRJPEOHCOQG-UHFFFAOYSA-N
MW288.49 g/mol
LogP3.45
Rot. Bonds10

About 1-(3-amino-1H-1,2,4-triazol-5-yl)-2-octylsulfanylethanethiol

1-(3-amino-1H-1,2,4-triazol-5-yl)-2-octylsulfanylethanethiol (PubChem CID 57217985) has the molecular formula C12H24N4S2 and a molecular weight of 288.49 g/mol. Its IUPAC name is 1-(3-amino-1H-1,2,4-triazol-5-yl)-2-octylsulfanylethanethiol.

Molecular Properties

Compound Name1-(3-amino-1H-1,2,4-triazol-5-yl)-2-octylsulfanylethanethiol
PubChem CID57217985
Molecular FormulaC12H24N4S2
Molecular Weight288.49 g/mol
Exact Mass288.14
IUPAC Name1-(3-amino-1H-1,2,4-triazol-5-yl)-2-octylsulfanylethanethiol
SMILESCCCCCCCCSCC(S)c1nc(N)n[nH]1
InChIInChI=1S/C12H24N4S2/c1-2-3-4-5-6-7-8-18-9-10(17)11-14-12(13)16-15-11/h10,17H,2-9H2,1H3,(H3,13,14,15,16)
InChIKeyOVBMRJPEOHCOQG-UHFFFAOYSA-N
XLogP3.45
TPSA67.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.49
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

5-Mercaptopentyl-3-amino-1,2,4-triazole
CID 132471696
3-dodecylsulfanyl-5-methyl-1H-1,2,4-triazole
CID 11219826
5-(8-butylsulfanyl-3-methyloctan-3-yl)-1H-1,2,4-triazol-3-amine
CID 19912068
5-(2-methylsulfanylethyl)-1H-1,2,4-triazol-3-amine
CID 20026350
5-(2-ethylsulfanylethylsulfanylmethyl)-1H-1,2,4-triazol-3-amine
CID 20151184
5-ethyl-3-octylsulfanyl-1H-1,2,4-triazole
CID 20382562
3-dodecylsulfanyl-5-hexyl-1H-1,2,4-triazole
CID 20382579
3-nonylsulfanyl-5-propan-2-yl-1H-1,2,4-triazole
CID 20761926
3-hexylsulfanyl-5-methyl-1H-1,2,4-triazole
CID 22974738
3-dodecylsulfanyl-5-propan-2-yl-1H-1,2,4-triazole
CID 23397140
1-(3-amino-1H-1,2,4-triazol-5-yl)-2-hexylsulfanylethanethiol
CID 57214012
1-(3-amino-1H-1,2,4-triazol-5-yl)-3-pentylsulfanylpropane-1-thiol
CID 57239983

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-1H-1,2,4-triazol-5-yl)-2-octylsulfanylethanethiol?
The IUPAC name of 1-(3-amino-1H-1,2,4-triazol-5-yl)-2-octylsulfanylethanethiol (CID 57217985) is 1-(3-amino-1H-1,2,4-triazol-5-yl)-2-octylsulfanylethanethiol.
What is the SMILES notation for 1-(3-amino-1H-1,2,4-triazol-5-yl)-2-octylsulfanylethanethiol?
The canonical SMILES for 1-(3-amino-1H-1,2,4-triazol-5-yl)-2-octylsulfanylethanethiol is CCCCCCCCSCC(S)c1nc(N)n[nH]1.
What is the InChIKey of 1-(3-amino-1H-1,2,4-triazol-5-yl)-2-octylsulfanylethanethiol?
The InChIKey is OVBMRJPEOHCOQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N4S2/c1-2-3-4-5-6-7-8-18-9-10(17)11-14-12(13)16-15-11/h10,17H,2-9H2,1H3,(H3,13,14,15,16).
What are the key properties of 1-(3-amino-1H-1,2,4-triazol-5-yl)-2-octylsulfanylethanethiol?
1-(3-amino-1H-1,2,4-triazol-5-yl)-2-octylsulfanylethanethiol has a molecular weight of 288.49 g/mol, XLogP of 3.45, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-1H-1,2,4-triazol-5-yl)-2-octylsulfanylethanethiol is sourced from PubChem (CID 57217985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).