4-butyl-3-(4-chloro-1-methylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione

C10H14ClN5S — CID 5050469

IUPAC4-butyl-3-(4-chloro-1-methylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione
SMILESCCCCn1c(-c2nn(C)cc2Cl)n[nH]c1=S
InChIInChI=1S/C10H14ClN5S/c1-3-4-5-16-9(12-13-10(16)17)8-7(11)6-15(2)14-8/h6H,3-5H2,1-2H3,(H,13,17)
InChIKeySLOGSCLRNBVWGR-UHFFFAOYSA-N
MW271.78 g/mol
LogP2.79
Rot. Bonds4

About 4-butyl-3-(4-chloro-1-methylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione

4-butyl-3-(4-chloro-1-methylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 5050469) has the molecular formula C10H14ClN5S and a molecular weight of 271.78 g/mol. Its IUPAC name is 4-butyl-3-(4-chloro-1-methylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-butyl-3-(4-chloro-1-methylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione
PubChem CID5050469
Molecular FormulaC10H14ClN5S
Molecular Weight271.78 g/mol
Exact Mass271.07
IUPAC Name4-butyl-3-(4-chloro-1-methylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione
SMILESCCCCn1c(-c2nn(C)cc2Cl)n[nH]c1=S
InChIInChI=1S/C10H14ClN5S/c1-3-4-5-16-9(12-13-10(16)17)8-7(11)6-15(2)14-8/h6H,3-5H2,1-2H3,(H,13,17)
InChIKeySLOGSCLRNBVWGR-UHFFFAOYSA-N
XLogP2.79
TPSA51.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.78
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-3-(4-chloro-1-methylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-butyl-3-(4-chloro-1-methylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione (CID 5050469) is 4-butyl-3-(4-chloro-1-methylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-butyl-3-(4-chloro-1-methylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-butyl-3-(4-chloro-1-methylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione is CCCCn1c(-c2nn(C)cc2Cl)n[nH]c1=S.
What is the InChIKey of 4-butyl-3-(4-chloro-1-methylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is SLOGSCLRNBVWGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClN5S/c1-3-4-5-16-9(12-13-10(16)17)8-7(11)6-15(2)14-8/h6H,3-5H2,1-2H3,(H,13,17).
What are the key properties of 4-butyl-3-(4-chloro-1-methylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione?
4-butyl-3-(4-chloro-1-methylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 271.78 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-3-(4-chloro-1-methylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 5050469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).