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

C11H18N6S — CID 23006496

IUPAC4-amino-3-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCc1nn(C(C)C)c(C)c1Cc1n[nH]c(=S)n1N
InChIInChI=1S/C11H18N6S/c1-6(2)17-8(4)9(7(3)15-17)5-10-13-14-11(18)16(10)12/h6H,5,12H2,1-4H3,(H,14,18)
InChIKeyNEZXFEHOJPEUMO-UHFFFAOYSA-N
MW266.37 g/mol
LogP1.64
Rot. Bonds3

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

4-amino-3-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 23006496) 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-propan-2-ylpyrazol-4-yl)methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-amino-3-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-1H-1,2,4-triazole-5-thione
PubChem CID23006496
Molecular FormulaC11H18N6S
Molecular Weight266.37 g/mol
Exact Mass266.13
IUPAC Name4-amino-3-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCc1nn(C(C)C)c(C)c1Cc1n[nH]c(=S)n1N
InChIInChI=1S/C11H18N6S/c1-6(2)17-8(4)9(7(3)15-17)5-10-13-14-11(18)16(10)12/h6H,5,12H2,1-4H3,(H,14,18)
InChIKeyNEZXFEHOJPEUMO-UHFFFAOYSA-N
XLogP1.64
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 ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-amino-3-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-1H-1,2,4-triazole-5-thione (CID 23006496) is 4-amino-3-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-amino-3-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-amino-3-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-1H-1,2,4-triazole-5-thione is Cc1nn(C(C)C)c(C)c1Cc1n[nH]c(=S)n1N.
What is the InChIKey of 4-amino-3-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is NEZXFEHOJPEUMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N6S/c1-6(2)17-8(4)9(7(3)15-17)5-10-13-14-11(18)16(10)12/h6H,5,12H2,1-4H3,(H,14,18).
What are the key properties of 4-amino-3-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-1H-1,2,4-triazole-5-thione?
4-amino-3-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 266.37 g/mol, XLogP of 1.64, 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-propan-2-ylpyrazol-4-yl)methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 23006496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).