4-amino-3-(1-butyl-3,5-dimethylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione

C11H18N6S — CID 23006490

IUPAC4-amino-3-(1-butyl-3,5-dimethylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione
SMILESCCCCn1nc(C)c(-c2n[nH]c(=S)n2N)c1C
InChIInChI=1S/C11H18N6S/c1-4-5-6-16-8(3)9(7(2)15-16)10-13-14-11(18)17(10)12/h4-6,12H2,1-3H3,(H,14,18)
InChIKeySSWNJBOHRHNFGE-UHFFFAOYSA-N
MW266.37 g/mol
LogP1.93
Rot. Bonds4

About 4-amino-3-(1-butyl-3,5-dimethylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione

4-amino-3-(1-butyl-3,5-dimethylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 23006490) has the molecular formula C11H18N6S and a molecular weight of 266.37 g/mol. Its IUPAC name is 4-amino-3-(1-butyl-3,5-dimethylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-amino-3-(1-butyl-3,5-dimethylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione
PubChem CID23006490
Molecular FormulaC11H18N6S
Molecular Weight266.37 g/mol
Exact Mass266.13
IUPAC Name4-amino-3-(1-butyl-3,5-dimethylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione
SMILESCCCCn1nc(C)c(-c2n[nH]c(=S)n2N)c1C
InChIInChI=1S/C11H18N6S/c1-4-5-6-16-8(3)9(7(2)15-16)10-13-14-11(18)17(10)12/h4-6,12H2,1-3H3,(H,14,18)
InChIKeySSWNJBOHRHNFGE-UHFFFAOYSA-N
XLogP1.93
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 ≤ 51.93
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-(2-methylpropyl)pyrazol-4-yl]-1H-1,2,4-triazole-5-thione
CID 23006491
4-amino-3-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-1H-1,2,4-triazole-5-thione
CID 23006497
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
4-[(Z)-(1-butyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-1,2,4-triazolidine-3,5-dithione
CID 9295720
2-(1-butyl-3,5-dimethylpyrazol-4-yl)sulfanylethanamine
CID 112707195
2-(1-hexyl-3,5-dimethylpyrazol-4-yl)ethanamine
CID 62729687
4-bromo-1-decyl-3,5-dimethylpyrazole
CID 63428341
5-(3,5-dimethyl-1-propylpyrazol-4-yl)-6-methylpyridin-2-amine
CID 79048835
(NE)-N-[(1-butyl-3,5-dimethylpyrazol-4-yl)methylidene]hydroxylamine
CID 83290541
5-(2-butyl-5-methylpyrazol-3-yl)-3H-1,3,4-oxadiazole-2-thione
CID 23006767
3-butyl-5-methyl-1,3,4-thiadiazole-2-thione
CID 71409541

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(1-butyl-3,5-dimethylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-amino-3-(1-butyl-3,5-dimethylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione (CID 23006490) is 4-amino-3-(1-butyl-3,5-dimethylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-amino-3-(1-butyl-3,5-dimethylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-amino-3-(1-butyl-3,5-dimethylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione is CCCCn1nc(C)c(-c2n[nH]c(=S)n2N)c1C.
What is the InChIKey of 4-amino-3-(1-butyl-3,5-dimethylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is SSWNJBOHRHNFGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N6S/c1-4-5-6-16-8(3)9(7(2)15-16)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-(1-butyl-3,5-dimethylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione?
4-amino-3-(1-butyl-3,5-dimethylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 266.37 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(1-butyl-3,5-dimethylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 23006490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).