3-[(5-amino-1,3-thiazol-2-yl)sulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one

C8H11N5OS2 — CID 102770302

IUPAC3-[(5-amino-1,3-thiazol-2-yl)sulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCC(C)n1c(Sc2ncc(N)s2)n[nH]c1=O
InChIInChI=1S/C8H11N5OS2/c1-4(2)13-6(14)11-12-7(13)16-8-10-3-5(9)15-8/h3-4H,9H2,1-2H3,(H,11,14)
InChIKeySNTROVFQYVMSLY-UHFFFAOYSA-N
MW257.34 g/mol
LogP1.34
Rot. Bonds3

About 3-[(5-amino-1,3-thiazol-2-yl)sulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one

3-[(5-amino-1,3-thiazol-2-yl)sulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one (PubChem CID 102770302) has the molecular formula C8H11N5OS2 and a molecular weight of 257.34 g/mol. Its IUPAC name is 3-[(5-amino-1,3-thiazol-2-yl)sulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(5-amino-1,3-thiazol-2-yl)sulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
PubChem CID102770302
Molecular FormulaC8H11N5OS2
Molecular Weight257.34 g/mol
Exact Mass257.04
IUPAC Name3-[(5-amino-1,3-thiazol-2-yl)sulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCC(C)n1c(Sc2ncc(N)s2)n[nH]c1=O
InChIInChI=1S/C8H11N5OS2/c1-4(2)13-6(14)11-12-7(13)16-8-10-3-5(9)15-8/h3-4H,9H2,1-2H3,(H,11,14)
InChIKeySNTROVFQYVMSLY-UHFFFAOYSA-N
XLogP1.34
TPSA89.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.34
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-amino-1,3-thiazol-2-yl)sulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(5-amino-1,3-thiazol-2-yl)sulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one (CID 102770302) is 3-[(5-amino-1,3-thiazol-2-yl)sulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(5-amino-1,3-thiazol-2-yl)sulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(5-amino-1,3-thiazol-2-yl)sulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one is CC(C)n1c(Sc2ncc(N)s2)n[nH]c1=O.
What is the InChIKey of 3-[(5-amino-1,3-thiazol-2-yl)sulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The InChIKey is SNTROVFQYVMSLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N5OS2/c1-4(2)13-6(14)11-12-7(13)16-8-10-3-5(9)15-8/h3-4H,9H2,1-2H3,(H,11,14).
What are the key properties of 3-[(5-amino-1,3-thiazol-2-yl)sulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one?
3-[(5-amino-1,3-thiazol-2-yl)sulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one has a molecular weight of 257.34 g/mol, XLogP of 1.34, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-amino-1,3-thiazol-2-yl)sulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 102770302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).