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

C12H14ClN7S — CID 17021420

IUPAC3-(4-chloro-1-ethylpyrazol-3-yl)-4-(1,3-dimethylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione
SMILESCCn1cc(Cl)c(-c2n[nH]c(=S)n2-c2cn(C)nc2C)n1
InChIInChI=1S/C12H14ClN7S/c1-4-19-5-8(13)10(17-19)11-14-15-12(21)20(11)9-6-18(3)16-7(9)2/h5-6H,4H2,1-3H3,(H,15,21)
InChIKeyQMISJZYWJCZPEV-UHFFFAOYSA-N
MW323.81 g/mol
LogP2.51
Rot. Bonds3

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

3-(4-chloro-1-ethylpyrazol-3-yl)-4-(1,3-dimethylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 17021420) has the molecular formula C12H14ClN7S and a molecular weight of 323.81 g/mol. Its IUPAC name is 3-(4-chloro-1-ethylpyrazol-3-yl)-4-(1,3-dimethylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(4-chloro-1-ethylpyrazol-3-yl)-4-(1,3-dimethylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione
PubChem CID17021420
Molecular FormulaC12H14ClN7S
Molecular Weight323.81 g/mol
Exact Mass323.07
IUPAC Name3-(4-chloro-1-ethylpyrazol-3-yl)-4-(1,3-dimethylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione
SMILESCCn1cc(Cl)c(-c2n[nH]c(=S)n2-c2cn(C)nc2C)n1
InChIInChI=1S/C12H14ClN7S/c1-4-19-5-8(13)10(17-19)11-14-15-12(21)20(11)9-6-18(3)16-7(9)2/h5-6H,4H2,1-3H3,(H,15,21)
InChIKeyQMISJZYWJCZPEV-UHFFFAOYSA-N
XLogP2.51
TPSA69.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.81
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-ethylpyrazol-3-yl)-4-(1,3-dimethylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(4-chloro-1-ethylpyrazol-3-yl)-4-(1,3-dimethylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione (CID 17021420) is 3-(4-chloro-1-ethylpyrazol-3-yl)-4-(1,3-dimethylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(4-chloro-1-ethylpyrazol-3-yl)-4-(1,3-dimethylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(4-chloro-1-ethylpyrazol-3-yl)-4-(1,3-dimethylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione is CCn1cc(Cl)c(-c2n[nH]c(=S)n2-c2cn(C)nc2C)n1.
What is the InChIKey of 3-(4-chloro-1-ethylpyrazol-3-yl)-4-(1,3-dimethylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is QMISJZYWJCZPEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN7S/c1-4-19-5-8(13)10(17-19)11-14-15-12(21)20(11)9-6-18(3)16-7(9)2/h5-6H,4H2,1-3H3,(H,15,21).
What are the key properties of 3-(4-chloro-1-ethylpyrazol-3-yl)-4-(1,3-dimethylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione?
3-(4-chloro-1-ethylpyrazol-3-yl)-4-(1,3-dimethylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 323.81 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-1-ethylpyrazol-3-yl)-4-(1,3-dimethylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 17021420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).