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

C10H20N4S2 — CID 57214012

IUPAC1-(3-amino-1H-1,2,4-triazol-5-yl)-2-hexylsulfanylethanethiol
SMILESCCCCCCSCC(S)c1nc(N)n[nH]1
InChIInChI=1S/C10H20N4S2/c1-2-3-4-5-6-16-7-8(15)9-12-10(11)14-13-9/h8,15H,2-7H2,1H3,(H3,11,12,13,14)
InChIKeyRPOBZNNKQASZSL-UHFFFAOYSA-N
MW260.43 g/mol
LogP2.67
Rot. Bonds8

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

1-(3-amino-1H-1,2,4-triazol-5-yl)-2-hexylsulfanylethanethiol (PubChem CID 57214012) has the molecular formula C10H20N4S2 and a molecular weight of 260.43 g/mol. Its IUPAC name is 1-(3-amino-1H-1,2,4-triazol-5-yl)-2-hexylsulfanylethanethiol.

Molecular Properties

Compound Name1-(3-amino-1H-1,2,4-triazol-5-yl)-2-hexylsulfanylethanethiol
PubChem CID57214012
Molecular FormulaC10H20N4S2
Molecular Weight260.43 g/mol
Exact Mass260.11
IUPAC Name1-(3-amino-1H-1,2,4-triazol-5-yl)-2-hexylsulfanylethanethiol
SMILESCCCCCCSCC(S)c1nc(N)n[nH]1
InChIInChI=1S/C10H20N4S2/c1-2-3-4-5-6-16-7-8(15)9-12-10(11)14-13-9/h8,15H,2-7H2,1H3,(H3,11,12,13,14)
InChIKeyRPOBZNNKQASZSL-UHFFFAOYSA-N
XLogP2.67
TPSA67.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.43
LogP ≤ 52.67
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-tert-butyl-3-hexylsulfanyl-1H-1,2,4-triazole
CID 57403980
5-Mercaptopentyl-3-amino-1,2,4-triazole
CID 132471696
3-Propyl-5-(propylsulfanyl)-1H-1,2,4-triazole
CID 1814481
3-dodecylsulfanyl-5-methyl-1H-1,2,4-triazole
CID 11219826
3-[(Methylsulfanyl)methyl]-1h-1,2,4-triazol-5-amine
CID 20026345
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-nonylsulfanyl-5-propan-2-yl-1H-1,2,4-triazole
CID 20761926
3-hexylsulfanyl-5-methyl-1H-1,2,4-triazole
CID 22974738
5-butyl-3-propylsulfanyl-1H-1,2,4-triazole
CID 53906723
1-(3-amino-1H-1,2,4-triazol-5-yl)-2-octylsulfanylethanethiol
CID 57217985

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-1H-1,2,4-triazol-5-yl)-2-hexylsulfanylethanethiol?
The IUPAC name of 1-(3-amino-1H-1,2,4-triazol-5-yl)-2-hexylsulfanylethanethiol (CID 57214012) is 1-(3-amino-1H-1,2,4-triazol-5-yl)-2-hexylsulfanylethanethiol.
What is the SMILES notation for 1-(3-amino-1H-1,2,4-triazol-5-yl)-2-hexylsulfanylethanethiol?
The canonical SMILES for 1-(3-amino-1H-1,2,4-triazol-5-yl)-2-hexylsulfanylethanethiol is CCCCCCSCC(S)c1nc(N)n[nH]1.
What is the InChIKey of 1-(3-amino-1H-1,2,4-triazol-5-yl)-2-hexylsulfanylethanethiol?
The InChIKey is RPOBZNNKQASZSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N4S2/c1-2-3-4-5-6-16-7-8(15)9-12-10(11)14-13-9/h8,15H,2-7H2,1H3,(H3,11,12,13,14).
What are the key properties of 1-(3-amino-1H-1,2,4-triazol-5-yl)-2-hexylsulfanylethanethiol?
1-(3-amino-1H-1,2,4-triazol-5-yl)-2-hexylsulfanylethanethiol has a molecular weight of 260.43 g/mol, XLogP of 2.67, 8 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-hexylsulfanylethanethiol is sourced from PubChem (CID 57214012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).