3-[2-(4-chloropyrazol-1-yl)ethyl]-4-(1-ethyl-5-methylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione

C13H16ClN7S — CID 4777529

IUPAC3-[2-(4-chloropyrazol-1-yl)ethyl]-4-(1-ethyl-5-methylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione
SMILESCCn1ncc(-n2c(CCn3cc(Cl)cn3)n[nH]c2=S)c1C
InChIInChI=1S/C13H16ClN7S/c1-3-20-9(2)11(7-16-20)21-12(17-18-13(21)22)4-5-19-8-10(14)6-15-19/h6-8H,3-5H2,1-2H3,(H,18,22)
InChIKeyQJEDHWCGEXKFGH-UHFFFAOYSA-N
MW337.84 g/mol
LogP2.55
Rot. Bonds5

About 3-[2-(4-chloropyrazol-1-yl)ethyl]-4-(1-ethyl-5-methylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione

3-[2-(4-chloropyrazol-1-yl)ethyl]-4-(1-ethyl-5-methylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 4777529) has the molecular formula C13H16ClN7S and a molecular weight of 337.84 g/mol. Its IUPAC name is 3-[2-(4-chloropyrazol-1-yl)ethyl]-4-(1-ethyl-5-methylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[2-(4-chloropyrazol-1-yl)ethyl]-4-(1-ethyl-5-methylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione
PubChem CID4777529
Molecular FormulaC13H16ClN7S
Molecular Weight337.84 g/mol
Exact Mass337.09
IUPAC Name3-[2-(4-chloropyrazol-1-yl)ethyl]-4-(1-ethyl-5-methylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione
SMILESCCn1ncc(-n2c(CCn3cc(Cl)cn3)n[nH]c2=S)c1C
InChIInChI=1S/C13H16ClN7S/c1-3-20-9(2)11(7-16-20)21-12(17-18-13(21)22)4-5-19-8-10(14)6-15-19/h6-8H,3-5H2,1-2H3,(H,18,22)
InChIKeyQJEDHWCGEXKFGH-UHFFFAOYSA-N
XLogP2.55
TPSA69.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.84
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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
4-butyl-5-(4-chloro-1-methyl-1H-pyrazol-3-yl)-4H-1,2,4-triazole-3-thiol
CID 5050469
5-{[3-(difluoromethyl)-5-methyl-1H-pyrazol-1-yl]methyl}-4-(1,3-dimethyl-1H-pyrazol-4-yl)-4H-1,2,4-triazole-3-thiol
CID 3461613
5-{[4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}-4-(1,3-dimethyl-1H-pyrazol-4-yl)-4H-1,2,4-triazole-3-thiol
CID 4776054
5-{[4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}-4-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-4H-1,2,4-triazole-3-thiol
CID 4777050
4-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-5-{[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}-4H-1,2,4-triazole-3-thiol
CID 4777320
4-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-5-{2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethyl}-4H-1,2,4-triazole-3-thiol
CID 4777338
5-{[3-(difluoromethyl)-5-methyl-1H-pyrazol-1-yl]methyl}-4-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-4H-1,2,4-triazole-3-thiol
CID 4777530
4-(1,3-dimethyl-1H-pyrazol-4-yl)-5-[1-(4-methyl-1H-pyrazol-1-yl)ethyl]-4H-1,2,4-triazole-3-thiol
CID 4775569
4-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-5-[(5-methyl-1H-pyrazol-1-yl)methyl]-4H-1,2,4-triazole-3-thiol
CID 4727886
4-(1,3-dimethyl-1H-pyrazol-4-yl)-5-(1,3-dimethyl-1H-pyrazol-5-yl)-4H-1,2,4-triazole-3-thiol
CID 4775720

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chloropyrazol-1-yl)ethyl]-4-(1-ethyl-5-methylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[2-(4-chloropyrazol-1-yl)ethyl]-4-(1-ethyl-5-methylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione (CID 4777529) is 3-[2-(4-chloropyrazol-1-yl)ethyl]-4-(1-ethyl-5-methylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[2-(4-chloropyrazol-1-yl)ethyl]-4-(1-ethyl-5-methylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[2-(4-chloropyrazol-1-yl)ethyl]-4-(1-ethyl-5-methylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione is CCn1ncc(-n2c(CCn3cc(Cl)cn3)n[nH]c2=S)c1C.
What is the InChIKey of 3-[2-(4-chloropyrazol-1-yl)ethyl]-4-(1-ethyl-5-methylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is QJEDHWCGEXKFGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN7S/c1-3-20-9(2)11(7-16-20)21-12(17-18-13(21)22)4-5-19-8-10(14)6-15-19/h6-8H,3-5H2,1-2H3,(H,18,22).
What are the key properties of 3-[2-(4-chloropyrazol-1-yl)ethyl]-4-(1-ethyl-5-methylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione?
3-[2-(4-chloropyrazol-1-yl)ethyl]-4-(1-ethyl-5-methylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 337.84 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chloropyrazol-1-yl)ethyl]-4-(1-ethyl-5-methylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 4777529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).