5-(2-methylpropyl)-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde

C10H12N4OS — CID 82220796

IUPAC5-(2-methylpropyl)-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde
SMILESCC(C)Cc1c(C=O)nnn1-c1nccs1
InChIInChI=1S/C10H12N4OS/c1-7(2)5-9-8(6-15)12-13-14(9)10-11-3-4-16-10/h3-4,6-7H,5H2,1-2H3
InChIKeyMFOZEIGQRQDVFC-UHFFFAOYSA-N
MW236.30 g/mol
LogP1.73
Rot. Bonds4

About 5-(2-methylpropyl)-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde

5-(2-methylpropyl)-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde (PubChem CID 82220796) has the molecular formula C10H12N4OS and a molecular weight of 236.30 g/mol. Its IUPAC name is 5-(2-methylpropyl)-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde.

Molecular Properties

Compound Name5-(2-methylpropyl)-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde
PubChem CID82220796
Molecular FormulaC10H12N4OS
Molecular Weight236.30 g/mol
Exact Mass236.07
IUPAC Name5-(2-methylpropyl)-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde
SMILESCC(C)Cc1c(C=O)nnn1-c1nccs1
InChIInChI=1S/C10H12N4OS/c1-7(2)5-9-8(6-15)12-13-14(9)10-11-3-4-16-10/h3-4,6-7H,5H2,1-2H3
InChIKeyMFOZEIGQRQDVFC-UHFFFAOYSA-N
XLogP1.73
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.30
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-methylpropyl)-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde?
The IUPAC name of 5-(2-methylpropyl)-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde (CID 82220796) is 5-(2-methylpropyl)-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde.
What is the SMILES notation for 5-(2-methylpropyl)-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde?
The canonical SMILES for 5-(2-methylpropyl)-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde is CC(C)Cc1c(C=O)nnn1-c1nccs1.
What is the InChIKey of 5-(2-methylpropyl)-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde?
The InChIKey is MFOZEIGQRQDVFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4OS/c1-7(2)5-9-8(6-15)12-13-14(9)10-11-3-4-16-10/h3-4,6-7H,5H2,1-2H3.
What are the key properties of 5-(2-methylpropyl)-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde?
5-(2-methylpropyl)-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde has a molecular weight of 236.30 g/mol, XLogP of 1.73, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylpropyl)-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde is sourced from PubChem (CID 82220796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).