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

C7H9N5S — CID 4775341

IUPAC4-methyl-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione
SMILESCc1cc(-c2n[nH]c(=S)n2C)n[nH]1
InChIInChI=1S/C7H9N5S/c1-4-3-5(9-8-4)6-10-11-7(13)12(6)2/h3H,1-2H3,(H,8,9)(H,11,13)
InChIKeyDZOQAVLMNGJBRW-UHFFFAOYSA-N
MW195.25 g/mol
LogP1.18
Rot. Bonds1

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

4-methyl-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 4775341) has the molecular formula C7H9N5S and a molecular weight of 195.25 g/mol. Its IUPAC name is 4-methyl-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-methyl-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione
PubChem CID4775341
Molecular FormulaC7H9N5S
Molecular Weight195.25 g/mol
Exact Mass195.06
IUPAC Name4-methyl-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione
SMILESCc1cc(-c2n[nH]c(=S)n2C)n[nH]1
InChIInChI=1S/C7H9N5S/c1-4-3-5(9-8-4)6-10-11-7(13)12(6)2/h3H,1-2H3,(H,8,9)(H,11,13)
InChIKeyDZOQAVLMNGJBRW-UHFFFAOYSA-N
XLogP1.18
TPSA62.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.25
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-amino-5-(3-ethyl-1-methyl-1H-pyrazol-5-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 839209
4-amino-5-(1-ethyl-3-methyl-1H-pyrazol-5-yl)-4H-1,2,4-triazole-3-thiol
CID 850409
5-(1,5-dimethyl-1H-pyrazol-3-yl)-4-ethyl-4H-1,2,4-triazole-3-thiol
CID 3401345
5-(1,5-dimethyl-1H-pyrazol-3-yl)-4-methyl-4H-1,2,4-triazole-3-thiol
CID 842596
5-(1,3-dimethyl-1H-pyrazol-5-yl)-4-ethyl-4H-1,2,4-triazole-3-thiol
CID 842819
4-butyl-3-(2,5-dimethylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione
CID 4318668
4-amino-5-(3-methyl-1H-pyrazol-5-yl)-4H-1,2,4-triazole-3-thiol
CID 16637160
4-Methyl-5-(1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl)-4H-1,2,4-triazole-3-thiol
CID 7015931
4-butyl-5-(1,5-dimethyl-1H-pyrazol-3-yl)-4H-1,2,4-triazole-3-thiol
CID 4765407
4H-[1,2,4]Triazole-3-thiol, 4-(3-dimethylaminopropyl)-5-(2,5-dimethyl-2H-pyrazol-3-yl)-
CID 6420902
3,4-dimethyl-5-(5-methyl-1H-pyrazol-3-yl)-4H-1,2,4-triazol-4-ium
CID 18726660
1-methyl-3-[2-[(5-methyl-1H-pyrazol-3-yl)methylamino]ethyl]thiourea
CID 57323811

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-methyl-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione (CID 4775341) is 4-methyl-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-methyl-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-methyl-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione is Cc1cc(-c2n[nH]c(=S)n2C)n[nH]1.
What is the InChIKey of 4-methyl-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is DZOQAVLMNGJBRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N5S/c1-4-3-5(9-8-4)6-10-11-7(13)12(6)2/h3H,1-2H3,(H,8,9)(H,11,13).
What are the key properties of 4-methyl-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione?
4-methyl-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 195.25 g/mol, XLogP of 1.18, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 4775341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).