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

C14H21N5S — CID 139049500

IUPAC4-cyclohexyl-3-[(3,5-dimethylpyrazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCc1cc(C)n(Cc2n[nH]c(=S)n2C2CCCCC2)n1
InChIInChI=1S/C14H21N5S/c1-10-8-11(2)18(17-10)9-13-15-16-14(20)19(13)12-6-4-3-5-7-12/h8,12H,3-7,9H2,1-2H3,(H,16,20)
InChIKeyCQUHOBWVGFZOFH-UHFFFAOYSA-N
MW291.42 g/mol
LogP3.31
Rot. Bonds3

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

4-cyclohexyl-3-[(3,5-dimethylpyrazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 139049500) has the molecular formula C14H21N5S and a molecular weight of 291.42 g/mol. Its IUPAC name is 4-cyclohexyl-3-[(3,5-dimethylpyrazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-cyclohexyl-3-[(3,5-dimethylpyrazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione
PubChem CID139049500
Molecular FormulaC14H21N5S
Molecular Weight291.42 g/mol
Exact Mass291.15
IUPAC Name4-cyclohexyl-3-[(3,5-dimethylpyrazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCc1cc(C)n(Cc2n[nH]c(=S)n2C2CCCCC2)n1
InChIInChI=1S/C14H21N5S/c1-10-8-11(2)18(17-10)9-13-15-16-14(20)19(13)12-6-4-3-5-7-12/h8,12H,3-7,9H2,1-2H3,(H,16,20)
InChIKeyCQUHOBWVGFZOFH-UHFFFAOYSA-N
XLogP3.31
TPSA51.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 53.31
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-[2-(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-4-cyclohexyl-4H-1,2,4-triazole-3-thiol
CID 1000230
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
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-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-cyclohexyl-3-[(3,5-dimethylpyrazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-cyclohexyl-3-[(3,5-dimethylpyrazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione (CID 139049500) is 4-cyclohexyl-3-[(3,5-dimethylpyrazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-cyclohexyl-3-[(3,5-dimethylpyrazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-cyclohexyl-3-[(3,5-dimethylpyrazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione is Cc1cc(C)n(Cc2n[nH]c(=S)n2C2CCCCC2)n1.
What is the InChIKey of 4-cyclohexyl-3-[(3,5-dimethylpyrazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is CQUHOBWVGFZOFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5S/c1-10-8-11(2)18(17-10)9-13-15-16-14(20)19(13)12-6-4-3-5-7-12/h8,12H,3-7,9H2,1-2H3,(H,16,20).
What are the key properties of 4-cyclohexyl-3-[(3,5-dimethylpyrazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione?
4-cyclohexyl-3-[(3,5-dimethylpyrazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 291.42 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-3-[(3,5-dimethylpyrazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 139049500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).