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

C10H13N5S — CID 4775078

IUPAC4-cyclopropyl-3-[(3-methylpyrazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCc1ccn(Cc2n[nH]c(=S)n2C2CC2)n1
InChIInChI=1S/C10H13N5S/c1-7-4-5-14(13-7)6-9-11-12-10(16)15(9)8-2-3-8/h4-5,8H,2-3,6H2,1H3,(H,12,16)
InChIKeyUSFJJXUFFDDGGQ-UHFFFAOYSA-N
MW235.32 g/mol
LogP1.83
Rot. Bonds3

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

4-cyclopropyl-3-[(3-methylpyrazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 4775078) has the molecular formula C10H13N5S and a molecular weight of 235.32 g/mol. Its IUPAC name is 4-cyclopropyl-3-[(3-methylpyrazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-cyclopropyl-3-[(3-methylpyrazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione
PubChem CID4775078
Molecular FormulaC10H13N5S
Molecular Weight235.32 g/mol
Exact Mass235.09
IUPAC Name4-cyclopropyl-3-[(3-methylpyrazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCc1ccn(Cc2n[nH]c(=S)n2C2CC2)n1
InChIInChI=1S/C10H13N5S/c1-7-4-5-14(13-7)6-9-11-12-10(16)15(9)8-2-3-8/h4-5,8H,2-3,6H2,1H3,(H,12,16)
InChIKeyUSFJJXUFFDDGGQ-UHFFFAOYSA-N
XLogP1.83
TPSA51.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.32
LogP ≤ 51.83
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-(1,5-dimethyl-1H-pyrazol-3-yl)-4-ethyl-4H-1,2,4-triazole-3-thiol
CID 3401345
4-ethyl-5-(1-ethyl-1H-pyrazol-5-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 50966981
5-(1,3-dimethyl-1H-pyrazol-5-yl)-4-ethyl-4H-1,2,4-triazole-3-thiol
CID 842819
3-(1,3-Dimethyl-1H-pyrazol-4-yl)-4-ethyl-1H-1,2,4-triazole-5(4H)-thione
CID 842864
3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-ethyl-1H-1,2,4-triazole-5-thione
CID 5144745
4-cyclopropyl-5-{[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}-4H-1,2,4-triazole-3-thiol
CID 4775160
4-Cyclopropyl-5-((3-(difluoromethyl)-5-methyl-1H-pyrazol-1-yl)methyl)-4H-1,2,4-triazole-3-thiol
CID 7017579
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-methyl-5-(1-methyl-1H-pyrazol-5-yl)-4H-1,2,4-triazole-3-thiol
CID 4775293
4-amino-3-(2-methylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione
CID 23006441
2-(1-methylpyrazol-3-yl)-1H-pyrimidine-6-thione
CID 106476342
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

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-3-[(3-methylpyrazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-cyclopropyl-3-[(3-methylpyrazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione (CID 4775078) is 4-cyclopropyl-3-[(3-methylpyrazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-cyclopropyl-3-[(3-methylpyrazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-cyclopropyl-3-[(3-methylpyrazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione is Cc1ccn(Cc2n[nH]c(=S)n2C2CC2)n1.
What is the InChIKey of 4-cyclopropyl-3-[(3-methylpyrazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is USFJJXUFFDDGGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5S/c1-7-4-5-14(13-7)6-9-11-12-10(16)15(9)8-2-3-8/h4-5,8H,2-3,6H2,1H3,(H,12,16).
What are the key properties of 4-cyclopropyl-3-[(3-methylpyrazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione?
4-cyclopropyl-3-[(3-methylpyrazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 235.32 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-[(3-methylpyrazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 4775078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).