4-butan-2-yl-3-hexyl-1H-1,2,4-triazole-5-thione

C12H23N3S — CID 70609550

IUPAC4-butan-2-yl-3-hexyl-1H-1,2,4-triazole-5-thione
SMILESCCCCCCc1n[nH]c(=S)n1C(C)CC
InChIInChI=1S/C12H23N3S/c1-4-6-7-8-9-11-13-14-12(16)15(11)10(3)5-2/h10H,4-9H2,1-3H3,(H,14,16)
InChIKeyDKGQMZJGTLZTFP-UHFFFAOYSA-N
MW241.40 g/mol
LogP4.03
Rot. Bonds7

About 4-butan-2-yl-3-hexyl-1H-1,2,4-triazole-5-thione

4-butan-2-yl-3-hexyl-1H-1,2,4-triazole-5-thione (PubChem CID 70609550) has the molecular formula C12H23N3S and a molecular weight of 241.40 g/mol. Its IUPAC name is 4-butan-2-yl-3-hexyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-butan-2-yl-3-hexyl-1H-1,2,4-triazole-5-thione
PubChem CID70609550
Molecular FormulaC12H23N3S
Molecular Weight241.40 g/mol
Exact Mass241.16
IUPAC Name4-butan-2-yl-3-hexyl-1H-1,2,4-triazole-5-thione
SMILESCCCCCCc1n[nH]c(=S)n1C(C)CC
InChIInChI=1S/C12H23N3S/c1-4-6-7-8-9-11-13-14-12(16)15(11)10(3)5-2/h10H,4-9H2,1-3H3,(H,14,16)
InChIKeyDKGQMZJGTLZTFP-UHFFFAOYSA-N
XLogP4.03
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.40
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-5-[4-(4-ethyl-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)butyl]-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 1784152
4-cyclohexyl-5-methyl-4H-1,2,4-triazole-3-thiol
CID 955487
4-Methyl-5-heptadecyl-2,4-dihydro-3h-1,2,4-triazole-3-thione
CID 11739683
3-(2-fluorocyclohexyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 140689767
3-propyl-4-(5,5,5-trifluoropentyl)-1H-1,2,4-triazole-5-thione
CID 113327842
5-pentyl-4-(2,2,2-trifluoroethyl)-4H-1,2,4-triazole-3-thiol
CID 165463642
4-(2,2-difluoroethyl)-5-hexyl-4H-1,2,4-triazole-3-thiol
CID 165463702
4-cyclohexyl-5-(1,1-difluoropropyl)-4H-1,2,4-triazole-3-thiol
CID 165487963
5-butyl-4-(2-fluoroethyl)-4H-1,2,4-triazole-3-thiol
CID 165524941
4-(2,2-difluoroethyl)-5-pentyl-4H-1,2,4-triazole-3-thiol
CID 165872904
5-hexyl-4-(2,2,2-trifluoroethyl)-4H-1,2,4-triazole-3-thiol
CID 165949563
4-butyl-5-[1-(dimethylamino)propyl]-4H-1,2,4-triazole-3-thiol
CID 3248469

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-yl-3-hexyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-butan-2-yl-3-hexyl-1H-1,2,4-triazole-5-thione (CID 70609550) is 4-butan-2-yl-3-hexyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-butan-2-yl-3-hexyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-butan-2-yl-3-hexyl-1H-1,2,4-triazole-5-thione is CCCCCCc1n[nH]c(=S)n1C(C)CC.
What is the InChIKey of 4-butan-2-yl-3-hexyl-1H-1,2,4-triazole-5-thione?
The InChIKey is DKGQMZJGTLZTFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3S/c1-4-6-7-8-9-11-13-14-12(16)15(11)10(3)5-2/h10H,4-9H2,1-3H3,(H,14,16).
What are the key properties of 4-butan-2-yl-3-hexyl-1H-1,2,4-triazole-5-thione?
4-butan-2-yl-3-hexyl-1H-1,2,4-triazole-5-thione has a molecular weight of 241.40 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-yl-3-hexyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 70609550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).