4-butyl-3-phenyl-1H-1,2,4-triazole-5-thione

C12H15N3S — CID 2219372

IUPAC4-butyl-3-phenyl-1H-1,2,4-triazole-5-thione
SMILESCCCCn1c(-c2ccccc2)n[nH]c1=S
InChIInChI=1S/C12H15N3S/c1-2-3-9-15-11(13-14-12(15)16)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3,(H,14,16)
InChIKeyYBXVDDJJTWCFLM-UHFFFAOYSA-N
MW233.34 g/mol
LogP3.41
Rot. Bonds4

About 4-butyl-3-phenyl-1H-1,2,4-triazole-5-thione

4-butyl-3-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 2219372) has the molecular formula C12H15N3S and a molecular weight of 233.34 g/mol. Its IUPAC name is 4-butyl-3-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-butyl-3-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID2219372
Molecular FormulaC12H15N3S
Molecular Weight233.34 g/mol
Exact Mass233.10
IUPAC Name4-butyl-3-phenyl-1H-1,2,4-triazole-5-thione
SMILESCCCCn1c(-c2ccccc2)n[nH]c1=S
InChIInChI=1S/C12H15N3S/c1-2-3-9-15-11(13-14-12(15)16)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3,(H,14,16)
InChIKeyYBXVDDJJTWCFLM-UHFFFAOYSA-N
XLogP3.41
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.34
LogP ≤ 53.41
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

Suritozole
CID 25431
4-methyl-5-phenyl-4H-1,2,4-triazole-3-thiol
CID 719799
4-amino-5-(2-methylphenyl)-4H-1,2,4-triazole-3-thiol
CID 2405215
5-(4-tert-butylphenyl)-4-methyl-4H-1,2,4-triazole-3-thiol
CID 702150
4-amino-3-phenyl-1H-1,2,4-triazole-5(4H)-thione
CID 737082
4-benzyl-5-methyl-4H-1,2,4-triazole-3-thiol
CID 723293
4-allyl-5-(4-fluorophenyl)-4H-1,2,4-triazole-3-thiol
CID 1987792
4H-1,2,4-Triazole-3-thiol, 5-(p-chlorophenyl)-4-methyl-
CID 736519
4-methyl-5-(2-methylphenyl)-4H-1,2,4-triazole-3-thiol
CID 893158
4-ethyl-5-(4-fluorophenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 676234
5-(3-chlorophenyl)-4-ethyl-4H-1,2,4-triazole-3-thiol
CID 698884
4-methyl-5-(4-methylphenyl)-4H-1,2,4-triazole-3-thiol
CID 702153

Frequently Asked Questions

What is the IUPAC name of 4-butyl-3-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-butyl-3-phenyl-1H-1,2,4-triazole-5-thione (CID 2219372) is 4-butyl-3-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-butyl-3-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-butyl-3-phenyl-1H-1,2,4-triazole-5-thione is CCCCn1c(-c2ccccc2)n[nH]c1=S.
What is the InChIKey of 4-butyl-3-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is YBXVDDJJTWCFLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3S/c1-2-3-9-15-11(13-14-12(15)16)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3,(H,14,16).
What are the key properties of 4-butyl-3-phenyl-1H-1,2,4-triazole-5-thione?
4-butyl-3-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 233.34 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-3-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2219372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).