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

C10H12ClN5S — CID 4775221

IUPAC3-(4-chloro-1,3-dimethylpyrazol-5-yl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione
SMILESCc1nn(C)c(-c2n[nH]c(=S)n2C2CC2)c1Cl
InChIInChI=1S/C10H12ClN5S/c1-5-7(11)8(15(2)14-5)9-12-13-10(17)16(9)6-3-4-6/h6H,3-4H2,1-2H3,(H,13,17)
InChIKeyBOUQXWPDQZPSGP-UHFFFAOYSA-N
MW269.76 g/mol
LogP2.64
Rot. Bonds2

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

3-(4-chloro-1,3-dimethylpyrazol-5-yl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione (PubChem CID 4775221) has the molecular formula C10H12ClN5S and a molecular weight of 269.76 g/mol. Its IUPAC name is 3-(4-chloro-1,3-dimethylpyrazol-5-yl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(4-chloro-1,3-dimethylpyrazol-5-yl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione
PubChem CID4775221
Molecular FormulaC10H12ClN5S
Molecular Weight269.76 g/mol
Exact Mass269.05
IUPAC Name3-(4-chloro-1,3-dimethylpyrazol-5-yl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione
SMILESCc1nn(C)c(-c2n[nH]c(=S)n2C2CC2)c1Cl
InChIInChI=1S/C10H12ClN5S/c1-5-7(11)8(15(2)14-5)9-12-13-10(17)16(9)6-3-4-6/h6H,3-4H2,1-2H3,(H,13,17)
InChIKeyBOUQXWPDQZPSGP-UHFFFAOYSA-N
XLogP2.64
TPSA51.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.76
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(4-chloro-1,5-dimethyl-1H-pyrazol-3-yl)-4-ethyl-4H-1,2,4-triazole-3-thiol
CID 842836
5-(4-chloro-1,3-dimethyl-1H-pyrazol-5-yl)-4-ethyl-4H-1,2,4-triazole-3-thiol
CID 842843
4-butyl-3-(4-chloro-1,5-dimethyl-3-pyrazolyl)-1H-1,2,4-triazole-5-thione
CID 3331652
3-(4-chloro-1,5-dimethylpyrazol-3-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 4279202
4-butyl-5-(4-chloro-1,3-dimethyl-1H-pyrazol-5-yl)-4H-1,2,4-triazole-3-thiol
CID 5069994
4-amino-5-(4-chloro-3-ethyl-1-methyl-1H-pyrazol-5-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 839208
5-(1,5-dimethyl-1H-pyrazol-3-yl)-4-ethyl-4H-1,2,4-triazole-3-thiol
CID 3401345
5-(1,3-dimethyl-1H-pyrazol-5-yl)-4-ethyl-4H-1,2,4-triazole-3-thiol
CID 842819
3-(4-chloro-2,5-dimethylpyrazol-3-yl)-4-methyl-1H-1,2,4-triazole-5-thione
CID 843674
5-(4-chloro-1,3-dimethyl-1H-pyrazol-5-yl)-4-(3-ethoxypropyl)-4H-1,2,4-triazole-3-thiol
CID 3692055
3-(4-chloro-2,5-dimethylpyrazol-3-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 4549296
5-(4-bromo-1,5-dimethyl-1H-pyrazol-3-yl)-4-butyl-4H-1,2,4-triazole-3-thiol
CID 4581353

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-1,3-dimethylpyrazol-5-yl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(4-chloro-1,3-dimethylpyrazol-5-yl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione (CID 4775221) is 3-(4-chloro-1,3-dimethylpyrazol-5-yl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(4-chloro-1,3-dimethylpyrazol-5-yl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(4-chloro-1,3-dimethylpyrazol-5-yl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione is Cc1nn(C)c(-c2n[nH]c(=S)n2C2CC2)c1Cl.
What is the InChIKey of 3-(4-chloro-1,3-dimethylpyrazol-5-yl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione?
The InChIKey is BOUQXWPDQZPSGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN5S/c1-5-7(11)8(15(2)14-5)9-12-13-10(17)16(9)6-3-4-6/h6H,3-4H2,1-2H3,(H,13,17).
What are the key properties of 3-(4-chloro-1,3-dimethylpyrazol-5-yl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione?
3-(4-chloro-1,3-dimethylpyrazol-5-yl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione has a molecular weight of 269.76 g/mol, XLogP of 2.64, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-1,3-dimethylpyrazol-5-yl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 4775221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).