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

C11H16ClN5S — CID 3331652

IUPAC4-butyl-3-(4-chloro-1,5-dimethylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione
SMILESCCCCn1c(-c2nn(C)c(C)c2Cl)n[nH]c1=S
InChIInChI=1S/C11H16ClN5S/c1-4-5-6-17-10(13-14-11(17)18)9-8(12)7(2)16(3)15-9/h4-6H2,1-3H3,(H,14,18)
InChIKeyMLVYDAMMAXVCIA-UHFFFAOYSA-N
MW285.80 g/mol
LogP3.10
Rot. Bonds4

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

4-butyl-3-(4-chloro-1,5-dimethylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 3331652) has the molecular formula C11H16ClN5S and a molecular weight of 285.80 g/mol. Its IUPAC name is 4-butyl-3-(4-chloro-1,5-dimethylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-butyl-3-(4-chloro-1,5-dimethylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione
PubChem CID3331652
Molecular FormulaC11H16ClN5S
Molecular Weight285.80 g/mol
Exact Mass285.08
IUPAC Name4-butyl-3-(4-chloro-1,5-dimethylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione
SMILESCCCCn1c(-c2nn(C)c(C)c2Cl)n[nH]c1=S
InChIInChI=1S/C11H16ClN5S/c1-4-5-6-17-10(13-14-11(17)18)9-8(12)7(2)16(3)15-9/h4-6H2,1-3H3,(H,14,18)
InChIKeyMLVYDAMMAXVCIA-UHFFFAOYSA-N
XLogP3.10
TPSA51.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.80
LogP ≤ 53.10
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-1,5-dimethylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-butyl-3-(4-chloro-1,5-dimethylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione (CID 3331652) is 4-butyl-3-(4-chloro-1,5-dimethylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-butyl-3-(4-chloro-1,5-dimethylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-butyl-3-(4-chloro-1,5-dimethylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione is CCCCn1c(-c2nn(C)c(C)c2Cl)n[nH]c1=S.
What is the InChIKey of 4-butyl-3-(4-chloro-1,5-dimethylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is MLVYDAMMAXVCIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN5S/c1-4-5-6-17-10(13-14-11(17)18)9-8(12)7(2)16(3)15-9/h4-6H2,1-3H3,(H,14,18).
What are the key properties of 4-butyl-3-(4-chloro-1,5-dimethylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione?
4-butyl-3-(4-chloro-1,5-dimethylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 285.80 g/mol, XLogP of 3.10, 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-1,5-dimethylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 3331652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).