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

C11H18N6S — CID 23006497

IUPAC4-amino-3-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCCCn1nc(C)c(Cc2n[nH]c(=S)n2N)c1C
InChIInChI=1S/C11H18N6S/c1-4-5-16-8(3)9(7(2)15-16)6-10-13-14-11(18)17(10)12/h4-6,12H2,1-3H3,(H,14,18)
InChIKeyRGIMGDBUXBZHOU-UHFFFAOYSA-N
MW266.37 g/mol
LogP1.47
Rot. Bonds4

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

4-amino-3-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 23006497) 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-propylpyrazol-4-yl)methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-amino-3-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-1H-1,2,4-triazole-5-thione
PubChem CID23006497
Molecular FormulaC11H18N6S
Molecular Weight266.37 g/mol
Exact Mass266.13
IUPAC Name4-amino-3-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCCCn1nc(C)c(Cc2n[nH]c(=S)n2N)c1C
InChIInChI=1S/C11H18N6S/c1-4-5-16-8(3)9(7(2)15-16)6-10-13-14-11(18)17(10)12/h4-6,12H2,1-3H3,(H,14,18)
InChIKeyRGIMGDBUXBZHOU-UHFFFAOYSA-N
XLogP1.47
TPSA77.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 51.47
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-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-1H-1,2,4-triazole-5-thione
CID 23006496
4-amino-3-(1-butyl-3,5-dimethylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione
CID 23006490
4-amino-3-(5-methyl-1-propylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione
CID 23006457
5-[(3,5-dimethyl-1-pentylpyrazol-4-yl)methyl]-3H-1,3,4-thiadiazole-2-thione
CID 23007330
ethyl 2-(3,5-dimethyl-1-propylpyrazol-4-yl)acetate
CID 61381131
4-amino-3-[(4-ethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 823322
4-amino-3-[3-(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propyl]-1H-1,2,4-triazole-5-thione
CID 15829029
4-amino-3-[(2,6-dimethylphenoxy)methyl]-1H-1,2,4-triazole-5-thione
CID 847810
5-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3H-1,3,4-oxadiazole-2-thione
CID 23006916
3,5-dimethyl-1-propylpyrazol-4-amine;hydrochloride
CID 50944289
4-amino-3-(2-aminoethyl)-1H-1,2,4-triazole-5-thione
CID 13210489
4-amino-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1H-1,2,4-triazole-5-thione
CID 23006491

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-amino-3-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-1H-1,2,4-triazole-5-thione (CID 23006497) is 4-amino-3-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-amino-3-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-amino-3-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-1H-1,2,4-triazole-5-thione is CCCn1nc(C)c(Cc2n[nH]c(=S)n2N)c1C.
What is the InChIKey of 4-amino-3-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is RGIMGDBUXBZHOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N6S/c1-4-5-16-8(3)9(7(2)15-16)6-10-13-14-11(18)17(10)12/h4-6,12H2,1-3H3,(H,14,18).
What are the key properties of 4-amino-3-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-1H-1,2,4-triazole-5-thione?
4-amino-3-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 266.37 g/mol, XLogP of 1.47, 4 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-propylpyrazol-4-yl)methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 23006497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).