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

C10H14ClN5S — CID 4249375

IUPAC3-(4-chloro-1-methylpyrazol-3-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
SMILESCC(C)Cn1c(-c2nn(C)cc2Cl)n[nH]c1=S
InChIInChI=1S/C10H14ClN5S/c1-6(2)4-16-9(12-13-10(16)17)8-7(11)5-15(3)14-8/h5-6H,4H2,1-3H3,(H,13,17)
InChIKeyMGDLTCJXARJPCY-UHFFFAOYSA-N
MW271.78 g/mol
LogP2.65
Rot. Bonds3

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

3-(4-chloro-1-methylpyrazol-3-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione (PubChem CID 4249375) has the molecular formula C10H14ClN5S and a molecular weight of 271.78 g/mol. Its IUPAC name is 3-(4-chloro-1-methylpyrazol-3-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(4-chloro-1-methylpyrazol-3-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
PubChem CID4249375
Molecular FormulaC10H14ClN5S
Molecular Weight271.78 g/mol
Exact Mass271.07
IUPAC Name3-(4-chloro-1-methylpyrazol-3-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
SMILESCC(C)Cn1c(-c2nn(C)cc2Cl)n[nH]c1=S
InChIInChI=1S/C10H14ClN5S/c1-6(2)4-16-9(12-13-10(16)17)8-7(11)5-15(3)14-8/h5-6H,4H2,1-3H3,(H,13,17)
InChIKeyMGDLTCJXARJPCY-UHFFFAOYSA-N
XLogP2.65
TPSA51.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.78
LogP ≤ 52.65
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 3-(4-chloro-1-methylpyrazol-3-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(4-chloro-1-methylpyrazol-3-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione (CID 4249375) is 3-(4-chloro-1-methylpyrazol-3-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(4-chloro-1-methylpyrazol-3-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(4-chloro-1-methylpyrazol-3-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione is CC(C)Cn1c(-c2nn(C)cc2Cl)n[nH]c1=S.
What is the InChIKey of 3-(4-chloro-1-methylpyrazol-3-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is MGDLTCJXARJPCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClN5S/c1-6(2)4-16-9(12-13-10(16)17)8-7(11)5-15(3)14-8/h5-6H,4H2,1-3H3,(H,13,17).
What are the key properties of 3-(4-chloro-1-methylpyrazol-3-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione?
3-(4-chloro-1-methylpyrazol-3-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 271.78 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-1-methylpyrazol-3-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 4249375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).