2-methyl-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzaldehyde

C13H15N3O2S — CID 63802057

IUPAC2-methyl-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzaldehyde
SMILESCc1cc(Sc2n[nH]c(=O)n2C(C)C)ccc1C=O
InChIInChI=1S/C13H15N3O2S/c1-8(2)16-12(18)14-15-13(16)19-11-5-4-10(7-17)9(3)6-11/h4-8H,1-3H3,(H,14,18)
InChIKeyGKRCVFQFVWXSMR-UHFFFAOYSA-N
MW277.35 g/mol
LogP2.42
Rot. Bonds4

About 2-methyl-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzaldehyde

2-methyl-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzaldehyde (PubChem CID 63802057) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is 2-methyl-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzaldehyde.

Molecular Properties

Compound Name2-methyl-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzaldehyde
PubChem CID63802057
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC Name2-methyl-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzaldehyde
SMILESCc1cc(Sc2n[nH]c(=O)n2C(C)C)ccc1C=O
InChIInChI=1S/C13H15N3O2S/c1-8(2)16-12(18)14-15-13(16)19-11-5-4-10(7-17)9(3)6-11/h4-8H,1-3H3,(H,14,18)
InChIKeyGKRCVFQFVWXSMR-UHFFFAOYSA-N
XLogP2.42
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzaldehyde?
The IUPAC name of 2-methyl-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzaldehyde (CID 63802057) is 2-methyl-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzaldehyde.
What is the SMILES notation for 2-methyl-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzaldehyde?
The canonical SMILES for 2-methyl-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzaldehyde is Cc1cc(Sc2n[nH]c(=O)n2C(C)C)ccc1C=O.
What is the InChIKey of 2-methyl-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzaldehyde?
The InChIKey is GKRCVFQFVWXSMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S/c1-8(2)16-12(18)14-15-13(16)19-11-5-4-10(7-17)9(3)6-11/h4-8H,1-3H3,(H,14,18).
What are the key properties of 2-methyl-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzaldehyde?
2-methyl-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzaldehyde has a molecular weight of 277.35 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzaldehyde is sourced from PubChem (CID 63802057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).