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

C9H10ClN5S — CID 4774761

IUPAC3-(4-chloro-1-methylpyrazol-5-yl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione
SMILESCn1ncc(Cl)c1-c1n[nH]c(=S)n1C1CC1
InChIInChI=1S/C9H10ClN5S/c1-14-7(6(10)4-11-14)8-12-13-9(16)15(8)5-2-3-5/h4-5H,2-3H2,1H3,(H,13,16)
InChIKeyZIUYOJTWRVGVBX-UHFFFAOYSA-N
MW255.73 g/mol
LogP2.33
Rot. Bonds2

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

3-(4-chloro-1-methylpyrazol-5-yl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione (PubChem CID 4774761) has the molecular formula C9H10ClN5S and a molecular weight of 255.73 g/mol. Its IUPAC name is 3-(4-chloro-1-methylpyrazol-5-yl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(4-chloro-1-methylpyrazol-5-yl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione
PubChem CID4774761
Molecular FormulaC9H10ClN5S
Molecular Weight255.73 g/mol
Exact Mass255.03
IUPAC Name3-(4-chloro-1-methylpyrazol-5-yl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione
SMILESCn1ncc(Cl)c1-c1n[nH]c(=S)n1C1CC1
InChIInChI=1S/C9H10ClN5S/c1-14-7(6(10)4-11-14)8-12-13-9(16)15(8)5-2-3-5/h4-5H,2-3H2,1H3,(H,13,16)
InChIKeyZIUYOJTWRVGVBX-UHFFFAOYSA-N
XLogP2.33
TPSA51.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.73
LogP ≤ 52.33
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-5-yl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(4-chloro-1-methylpyrazol-5-yl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione (CID 4774761) is 3-(4-chloro-1-methylpyrazol-5-yl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(4-chloro-1-methylpyrazol-5-yl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(4-chloro-1-methylpyrazol-5-yl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione is Cn1ncc(Cl)c1-c1n[nH]c(=S)n1C1CC1.
What is the InChIKey of 3-(4-chloro-1-methylpyrazol-5-yl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione?
The InChIKey is ZIUYOJTWRVGVBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClN5S/c1-14-7(6(10)4-11-14)8-12-13-9(16)15(8)5-2-3-5/h4-5H,2-3H2,1H3,(H,13,16).
What are the key properties of 3-(4-chloro-1-methylpyrazol-5-yl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione?
3-(4-chloro-1-methylpyrazol-5-yl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione has a molecular weight of 255.73 g/mol, XLogP of 2.33, 2 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-5-yl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 4774761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).