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

C9H10N4OS2 — CID 106382434

IUPAC4-[(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]-3H-1,3-thiazol-2-one
SMILESO=c1[nH]c(Cn2c(C3CC3)n[nH]c2=S)cs1
InChIInChI=1S/C9H10N4OS2/c14-9-10-6(4-16-9)3-13-7(5-1-2-5)11-12-8(13)15/h4-5H,1-3H2,(H,10,14)(H,12,15)
InChIKeySQCZFTPDWFYUDN-UHFFFAOYSA-N
MW254.34 g/mol
LogP1.62
Rot. Bonds3

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

4-[(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]-3H-1,3-thiazol-2-one (PubChem CID 106382434) has the molecular formula C9H10N4OS2 and a molecular weight of 254.34 g/mol. Its IUPAC name is 4-[(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-[(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]-3H-1,3-thiazol-2-one
PubChem CID106382434
Molecular FormulaC9H10N4OS2
Molecular Weight254.34 g/mol
Exact Mass254.03
IUPAC Name4-[(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]-3H-1,3-thiazol-2-one
SMILESO=c1[nH]c(Cn2c(C3CC3)n[nH]c2=S)cs1
InChIInChI=1S/C9H10N4OS2/c14-9-10-6(4-16-9)3-13-7(5-1-2-5)11-12-8(13)15/h4-5H,1-3H2,(H,10,14)(H,12,15)
InChIKeySQCZFTPDWFYUDN-UHFFFAOYSA-N
XLogP1.62
TPSA66.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.34
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]-3H-1,3-thiazol-2-one?
The IUPAC name of 4-[(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]-3H-1,3-thiazol-2-one (CID 106382434) is 4-[(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]-3H-1,3-thiazol-2-one.
What is the SMILES notation for 4-[(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]-3H-1,3-thiazol-2-one?
The canonical SMILES for 4-[(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]-3H-1,3-thiazol-2-one is O=c1[nH]c(Cn2c(C3CC3)n[nH]c2=S)cs1.
What is the InChIKey of 4-[(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]-3H-1,3-thiazol-2-one?
The InChIKey is SQCZFTPDWFYUDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4OS2/c14-9-10-6(4-16-9)3-13-7(5-1-2-5)11-12-8(13)15/h4-5H,1-3H2,(H,10,14)(H,12,15).
What are the key properties of 4-[(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]-3H-1,3-thiazol-2-one?
4-[(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]-3H-1,3-thiazol-2-one has a molecular weight of 254.34 g/mol, XLogP of 1.62, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]-3H-1,3-thiazol-2-one is sourced from PubChem (CID 106382434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).