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

C11H17N5S — CID 115390133

IUPAC3-(3-ethyl-1-methylpyrazol-5-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCCc1cc(-c2n[nH]c(=S)n2C(C)C)n(C)n1
InChIInChI=1S/C11H17N5S/c1-5-8-6-9(15(4)14-8)10-12-13-11(17)16(10)7(2)3/h6-7H,5H2,1-4H3,(H,13,17)
InChIKeyPICDVPBASYZRML-UHFFFAOYSA-N
MW251.36 g/mol
LogP2.48
Rot. Bonds3

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

3-(3-ethyl-1-methylpyrazol-5-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 115390133) has the molecular formula C11H17N5S and a molecular weight of 251.36 g/mol. Its IUPAC name is 3-(3-ethyl-1-methylpyrazol-5-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(3-ethyl-1-methylpyrazol-5-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID115390133
Molecular FormulaC11H17N5S
Molecular Weight251.36 g/mol
Exact Mass251.12
IUPAC Name3-(3-ethyl-1-methylpyrazol-5-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCCc1cc(-c2n[nH]c(=S)n2C(C)C)n(C)n1
InChIInChI=1S/C11H17N5S/c1-5-8-6-9(15(4)14-8)10-12-13-11(17)16(10)7(2)3/h6-7H,5H2,1-4H3,(H,13,17)
InChIKeyPICDVPBASYZRML-UHFFFAOYSA-N
XLogP2.48
TPSA51.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.36
LogP ≤ 52.48
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

ethyl 2-[[5-(3-ethyl-1-methylpyrazol-5-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 56694902
2-[[5-(3-ethyl-1-methylpyrazol-5-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115391965
2-ethyl-6-methyl-4-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridazin-3-one
CID 82442748
3-(2-methyl-1,3-thiazol-4-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 115390154
3-(3,5-dichlorophenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 113300145
3-(2-ethyl-4-methyl-1,3-thiazol-5-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 82425546
3-(5-methylfuran-2-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 115390021
N,4-diethyl-5-(3-ethyl-1-methylpyrazol-5-yl)-1,2,4-triazol-3-amine
CID 112596806
3-(1,3-diethylpyrazol-5-yl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 115391393
ethyl 5-(3-ethyl-1-methylpyrazol-5-yl)-1-methyl-1,2,4-triazole-3-carboxylate
CID 66122523
3-(diethylamino)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 16767628
3-(4-bromo-2,6-difluorophenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 113300114

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethyl-1-methylpyrazol-5-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(3-ethyl-1-methylpyrazol-5-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione (CID 115390133) is 3-(3-ethyl-1-methylpyrazol-5-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(3-ethyl-1-methylpyrazol-5-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(3-ethyl-1-methylpyrazol-5-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione is CCc1cc(-c2n[nH]c(=S)n2C(C)C)n(C)n1.
What is the InChIKey of 3-(3-ethyl-1-methylpyrazol-5-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is PICDVPBASYZRML-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5S/c1-5-8-6-9(15(4)14-8)10-12-13-11(17)16(10)7(2)3/h6-7H,5H2,1-4H3,(H,13,17).
What are the key properties of 3-(3-ethyl-1-methylpyrazol-5-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
3-(3-ethyl-1-methylpyrazol-5-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 251.36 g/mol, XLogP of 2.48, 3 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-5-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 115390133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).