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

C11H13F2N5S — CID 7017579

IUPAC4-cyclopropyl-3-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-1H-1,2,4-triazole-5-thione
SMILESCc1cc(C(F)F)nn1Cc1n[nH]c(=S)n1C1CC1
InChIInChI=1S/C11H13F2N5S/c1-6-4-8(10(12)13)16-17(6)5-9-14-15-11(19)18(9)7-2-3-7/h4,7,10H,2-3,5H2,1H3,(H,15,19)
InChIKeyXKHBRGUAGSEAQX-UHFFFAOYSA-N
MW285.32 g/mol
LogP2.77
Rot. Bonds4

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

4-cyclopropyl-3-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 7017579) has the molecular formula C11H13F2N5S and a molecular weight of 285.32 g/mol. Its IUPAC name is 4-cyclopropyl-3-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-cyclopropyl-3-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-1H-1,2,4-triazole-5-thione
PubChem CID7017579
Molecular FormulaC11H13F2N5S
Molecular Weight285.32 g/mol
Exact Mass285.09
IUPAC Name4-cyclopropyl-3-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-1H-1,2,4-triazole-5-thione
SMILESCc1cc(C(F)F)nn1Cc1n[nH]c(=S)n1C1CC1
InChIInChI=1S/C11H13F2N5S/c1-6-4-8(10(12)13)16-17(6)5-9-14-15-11(19)18(9)7-2-3-7/h4,7,10H,2-3,5H2,1H3,(H,15,19)
InChIKeyXKHBRGUAGSEAQX-UHFFFAOYSA-N
XLogP2.77
TPSA51.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 52.77
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

4-amino-5-(1-ethyl-3-methyl-1H-pyrazol-5-yl)-4H-1,2,4-triazole-3-thiol
CID 850409
3-(2-ethyl-5-methylpyrazol-3-yl)-4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione
CID 2744201
5-(1,5-dimethyl-1H-pyrazol-3-yl)-4-ethyl-4H-1,2,4-triazole-3-thiol
CID 3401345
4-(2-methylpropyl)-3-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1H-1,2,4-triazole-5-thione
CID 843430
4H-[1,2,4]Triazole-3-thiol, 5-(3-difluoromethyl-5-methylpyrazol-1-ylmethyl)-4-ethyl-
CID 6426053
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
3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-ethyl-1H-1,2,4-triazole-5-thione
CID 5144745
4-Cyclohexyl-3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-4,5-dihydro-1-H-1,2,4-triazole-5-thione
CID 139049500
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
4-cyclopropyl-5-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]-4H-1,2,4-triazole-3-thiol
CID 4774775

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-3-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-cyclopropyl-3-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-1H-1,2,4-triazole-5-thione (CID 7017579) is 4-cyclopropyl-3-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-cyclopropyl-3-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-cyclopropyl-3-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-1H-1,2,4-triazole-5-thione is Cc1cc(C(F)F)nn1Cc1n[nH]c(=S)n1C1CC1.
What is the InChIKey of 4-cyclopropyl-3-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is XKHBRGUAGSEAQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2N5S/c1-6-4-8(10(12)13)16-17(6)5-9-14-15-11(19)18(9)7-2-3-7/h4,7,10H,2-3,5H2,1H3,(H,15,19).
What are the key properties of 4-cyclopropyl-3-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-1H-1,2,4-triazole-5-thione?
4-cyclopropyl-3-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 285.32 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 7017579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).