3-(3-ethyl-1-methylpyrazol-4-yl)-4-methyl-1H-1,2,4-triazole-5-thione

C9H13N5S — CID 102810804

IUPAC3-(3-ethyl-1-methylpyrazol-4-yl)-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCCc1nn(C)cc1-c1n[nH]c(=S)n1C
InChIInChI=1S/C9H13N5S/c1-4-7-6(5-13(2)12-7)8-10-11-9(15)14(8)3/h5H,4H2,1-3H3,(H,11,15)
InChIKeyGKAHFCMZJDPZDI-UHFFFAOYSA-N
MW223.30 g/mol
LogP1.44
Rot. Bonds2

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

3-(3-ethyl-1-methylpyrazol-4-yl)-4-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 102810804) has the molecular formula C9H13N5S and a molecular weight of 223.30 g/mol. Its IUPAC name is 3-(3-ethyl-1-methylpyrazol-4-yl)-4-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(3-ethyl-1-methylpyrazol-4-yl)-4-methyl-1H-1,2,4-triazole-5-thione
PubChem CID102810804
Molecular FormulaC9H13N5S
Molecular Weight223.30 g/mol
Exact Mass223.09
IUPAC Name3-(3-ethyl-1-methylpyrazol-4-yl)-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCCc1nn(C)cc1-c1n[nH]c(=S)n1C
InChIInChI=1S/C9H13N5S/c1-4-7-6(5-13(2)12-7)8-10-11-9(15)14(8)3/h5H,4H2,1-3H3,(H,11,15)
InChIKeyGKAHFCMZJDPZDI-UHFFFAOYSA-N
XLogP1.44
TPSA51.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.30
LogP ≤ 51.44
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

3-(3-ethyl-1-methylpyrazol-4-yl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione
CID 102810800
4-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-methyl-1H-1,2,4-triazole-5-thione
CID 112670972
3-ethyl-1-methyl-4-(4-methylphenyl)pyrazole
CID 70791517
3-(1-ethylpyrazol-3-yl)-4-methyl-1H-1,2,4-triazole-5-thione
CID 7172342
3-(2-chlorophenyl)-4-methyl-1H-1,2,4-triazole-5-thione
CID 779629
5-(3-ethyl-1-methylpyrazol-4-yl)-4-phenyl-1H-pyrazol-3-amine
CID 102810605
4-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-8-yl)-1H-1,2,4-triazole-5-thione
CID 121315359
3-ethyl-4-(4-methoxyphenyl)-1-methylpyrazole
CID 70834828
2-(3-ethyl-1-methylpyrazol-4-yl)-1-methylbenzimidazole-4-carbonitrile
CID 102811455
2-(3-ethyl-1-methylpyrazol-4-yl)-5-iodo-N,6-dimethylpyrimidin-4-amine
CID 112671008
6-ethyl-2-(3-ethyl-1-methylpyrazol-4-yl)-5-methyl-N-propylpyrimidin-4-amine
CID 115990752
3-(1,3-dimethylpyrazol-4-yl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 3453919

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethyl-1-methylpyrazol-4-yl)-4-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(3-ethyl-1-methylpyrazol-4-yl)-4-methyl-1H-1,2,4-triazole-5-thione (CID 102810804) is 3-(3-ethyl-1-methylpyrazol-4-yl)-4-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(3-ethyl-1-methylpyrazol-4-yl)-4-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(3-ethyl-1-methylpyrazol-4-yl)-4-methyl-1H-1,2,4-triazole-5-thione is CCc1nn(C)cc1-c1n[nH]c(=S)n1C.
What is the InChIKey of 3-(3-ethyl-1-methylpyrazol-4-yl)-4-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is GKAHFCMZJDPZDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5S/c1-4-7-6(5-13(2)12-7)8-10-11-9(15)14(8)3/h5H,4H2,1-3H3,(H,11,15).
What are the key properties of 3-(3-ethyl-1-methylpyrazol-4-yl)-4-methyl-1H-1,2,4-triazole-5-thione?
3-(3-ethyl-1-methylpyrazol-4-yl)-4-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 223.30 g/mol, XLogP of 1.44, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethyl-1-methylpyrazol-4-yl)-4-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 102810804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).