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

C10H12ClN5S — CID 7017491

IUPAC3-(4-chloro-1-ethylpyrazol-3-yl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione
SMILESCCn1cc(Cl)c(-c2n[nH]c(=S)n2C2CC2)n1
InChIInChI=1S/C10H12ClN5S/c1-2-15-5-7(11)8(14-15)9-12-13-10(17)16(9)6-3-4-6/h5-6H,2-4H2,1H3,(H,13,17)
InChIKeyOZOZAPXYLKMSNZ-UHFFFAOYSA-N
MW269.76 g/mol
LogP2.81
Rot. Bonds3

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

3-(4-chloro-1-ethylpyrazol-3-yl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione (PubChem CID 7017491) has the molecular formula C10H12ClN5S and a molecular weight of 269.76 g/mol. Its IUPAC name is 3-(4-chloro-1-ethylpyrazol-3-yl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(4-chloro-1-ethylpyrazol-3-yl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione
PubChem CID7017491
Molecular FormulaC10H12ClN5S
Molecular Weight269.76 g/mol
Exact Mass269.05
IUPAC Name3-(4-chloro-1-ethylpyrazol-3-yl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione
SMILESCCn1cc(Cl)c(-c2n[nH]c(=S)n2C2CC2)n1
InChIInChI=1S/C10H12ClN5S/c1-2-15-5-7(11)8(14-15)9-12-13-10(17)16(9)6-3-4-6/h5-6H,2-4H2,1H3,(H,13,17)
InChIKeyOZOZAPXYLKMSNZ-UHFFFAOYSA-N
XLogP2.81
TPSA51.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.76
LogP ≤ 52.81
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-methyl-1H-pyrazol-3-yl)-4-ethyl-4H-1,2,4-triazole-3-thiol
CID 842831
3-(4-chloro-1-methylpyrazol-3-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 4249375
5-(4-chloro-1-methyl-1H-pyrazol-3-yl)-4-cyclohexyl-4H-1,2,4-triazole-3-thiol
CID 5170677
4-butyl-5-(4-chloro-1-methyl-1H-pyrazol-3-yl)-4H-1,2,4-triazole-3-thiol
CID 5050469
5-(4-chloro-1-methyl-1H-pyrazol-3-yl)-4-(3-ethoxypropyl)-4H-1,2,4-triazole-3-thiol
CID 5178809
3-(4-amino-1-ethylpyrazol-3-yl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione
CID 4774700
3-(4-bromo-1-methylpyrazol-3-yl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione
CID 4774743
5-(4-chloro-1-methyl-1H-pyrazol-5-yl)-4-cyclopropyl-4H-1,2,4-triazole-3-thiol
CID 4774761
5-(4-bromo-1-methyl-1H-pyrazol-5-yl)-4-cyclopropyl-4H-1,2,4-triazole-3-thiol
CID 4774833
5-(1,3-Dimethylpyrazol-4-yl)-4-cyclopropyl-1,2,4-triazole-3-thiol
CID 4774924
4-cyclopropyl-3-[(3-methylpyrazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione
CID 4775078
4-cyclopropyl-3-[2-(3-methylpyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione
CID 4775092

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-1-ethylpyrazol-3-yl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(4-chloro-1-ethylpyrazol-3-yl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione (CID 7017491) is 3-(4-chloro-1-ethylpyrazol-3-yl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(4-chloro-1-ethylpyrazol-3-yl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(4-chloro-1-ethylpyrazol-3-yl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione is CCn1cc(Cl)c(-c2n[nH]c(=S)n2C2CC2)n1.
What is the InChIKey of 3-(4-chloro-1-ethylpyrazol-3-yl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione?
The InChIKey is OZOZAPXYLKMSNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN5S/c1-2-15-5-7(11)8(14-15)9-12-13-10(17)16(9)6-3-4-6/h5-6H,2-4H2,1H3,(H,13,17).
What are the key properties of 3-(4-chloro-1-ethylpyrazol-3-yl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione?
3-(4-chloro-1-ethylpyrazol-3-yl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione has a molecular weight of 269.76 g/mol, XLogP of 2.81, 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-ethylpyrazol-3-yl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 7017491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).