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

C9H12N4OS2 — CID 106382433

IUPAC4-[(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]-3H-1,3-thiazol-2-one
SMILESCC(C)c1n[nH]c(=S)n1Cc1csc(=O)[nH]1
InChIInChI=1S/C9H12N4OS2/c1-5(2)7-11-12-8(15)13(7)3-6-4-16-9(14)10-6/h4-5H,3H2,1-2H3,(H,10,14)(H,12,15)
InChIKeyBTEPREABDPKQBD-UHFFFAOYSA-N
MW256.36 g/mol
LogP1.86
Rot. Bonds3

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

4-[(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]-3H-1,3-thiazol-2-one (PubChem CID 106382433) has the molecular formula C9H12N4OS2 and a molecular weight of 256.36 g/mol. Its IUPAC name is 4-[(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-[(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]-3H-1,3-thiazol-2-one
PubChem CID106382433
Molecular FormulaC9H12N4OS2
Molecular Weight256.36 g/mol
Exact Mass256.05
IUPAC Name4-[(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]-3H-1,3-thiazol-2-one
SMILESCC(C)c1n[nH]c(=S)n1Cc1csc(=O)[nH]1
InChIInChI=1S/C9H12N4OS2/c1-5(2)7-11-12-8(15)13(7)3-6-4-16-9(14)10-6/h4-5H,3H2,1-2H3,(H,10,14)(H,12,15)
InChIKeyBTEPREABDPKQBD-UHFFFAOYSA-N
XLogP1.86
TPSA66.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.36
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]-3H-1,3-thiazol-2-one
CID 106382429
4-[(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]-3H-1,3-thiazol-2-one
CID 106382430
4-[(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]-3H-1,3-thiazol-2-one
CID 106382434
4-[(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]-3H-1,3-thiazol-2-one
CID 106382435

Frequently Asked Questions

What is the IUPAC name of 4-[(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]-3H-1,3-thiazol-2-one?
The IUPAC name of 4-[(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]-3H-1,3-thiazol-2-one (CID 106382433) is 4-[(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]-3H-1,3-thiazol-2-one.
What is the SMILES notation for 4-[(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]-3H-1,3-thiazol-2-one?
The canonical SMILES for 4-[(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]-3H-1,3-thiazol-2-one is CC(C)c1n[nH]c(=S)n1Cc1csc(=O)[nH]1.
What is the InChIKey of 4-[(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]-3H-1,3-thiazol-2-one?
The InChIKey is BTEPREABDPKQBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4OS2/c1-5(2)7-11-12-8(15)13(7)3-6-4-16-9(14)10-6/h4-5H,3H2,1-2H3,(H,10,14)(H,12,15).
What are the key properties of 4-[(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]-3H-1,3-thiazol-2-one?
4-[(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]-3H-1,3-thiazol-2-one has a molecular weight of 256.36 g/mol, XLogP of 1.86, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]-3H-1,3-thiazol-2-one is sourced from PubChem (CID 106382433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).