4-amino-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1H-1,2,4-triazole-5-thione

C11H18N6S — CID 23006491

IUPAC4-amino-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1H-1,2,4-triazole-5-thione
SMILESCc1nn(CC(C)C)c(C)c1-c1n[nH]c(=S)n1N
InChIInChI=1S/C11H18N6S/c1-6(2)5-16-8(4)9(7(3)15-16)10-13-14-11(18)17(10)12/h6H,5,12H2,1-4H3,(H,14,18)
InChIKeyKYWVONYSESNYHN-UHFFFAOYSA-N
MW266.37 g/mol
LogP1.79
Rot. Bonds3

About 4-amino-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1H-1,2,4-triazole-5-thione

4-amino-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1H-1,2,4-triazole-5-thione (PubChem CID 23006491) has the molecular formula C11H18N6S and a molecular weight of 266.37 g/mol. Its IUPAC name is 4-amino-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-amino-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1H-1,2,4-triazole-5-thione
PubChem CID23006491
Molecular FormulaC11H18N6S
Molecular Weight266.37 g/mol
Exact Mass266.13
IUPAC Name4-amino-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1H-1,2,4-triazole-5-thione
SMILESCc1nn(CC(C)C)c(C)c1-c1n[nH]c(=S)n1N
InChIInChI=1S/C11H18N6S/c1-6(2)5-16-8(4)9(7(3)15-16)10-13-14-11(18)17(10)12/h6H,5,12H2,1-4H3,(H,14,18)
InChIKeyKYWVONYSESNYHN-UHFFFAOYSA-N
XLogP1.79
TPSA77.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-amino-3-(1-butyl-3,5-dimethylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione
CID 23006490
3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-amine;hydrochloride
CID 51051927
4-amino-3-(5-methyl-1-propan-2-ylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione
CID 23006459
4-amino-3-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-1H-1,2,4-triazole-5-thione
CID 23006496
4-amino-3-(5-methyl-1-propylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione
CID 23006457
3-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 999588
4-amino-3-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-1H-1,2,4-triazole-5-thione
CID 23006497
3-amino-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 23737474
2-(2-methylpropyl)-4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-6-propan-2-ylpyridazin-3-one
CID 82443366
2-(2-methylpropyl)-6-(4-propyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridazin-3-one
CID 82442359
N-(4,5-dimethyl-1H-pyrazol-3-yl)-3,5-dimethyl-1-(2-methylpropyl)pyrazole-4-sulfonamide
CID 84600429
1-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-methylmethanamine
CID 43647632

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-amino-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1H-1,2,4-triazole-5-thione (CID 23006491) is 4-amino-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-amino-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-amino-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1H-1,2,4-triazole-5-thione is Cc1nn(CC(C)C)c(C)c1-c1n[nH]c(=S)n1N.
What is the InChIKey of 4-amino-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1H-1,2,4-triazole-5-thione?
The InChIKey is KYWVONYSESNYHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N6S/c1-6(2)5-16-8(4)9(7(3)15-16)10-13-14-11(18)17(10)12/h6H,5,12H2,1-4H3,(H,14,18).
What are the key properties of 4-amino-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1H-1,2,4-triazole-5-thione?
4-amino-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1H-1,2,4-triazole-5-thione has a molecular weight of 266.37 g/mol, XLogP of 1.79, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 23006491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).