5-methyl-4-(1-methyl-1,2,4-triazol-3-yl)thiophene-2-carbaldehyde

C9H9N3OS — CID 96616773

IUPAC5-methyl-4-(1-methyl-1,2,4-triazol-3-yl)thiophene-2-carbaldehyde
SMILESCc1sc(C=O)cc1-c1ncn(C)n1
InChIInChI=1S/C9H9N3OS/c1-6-8(3-7(4-13)14-6)9-10-5-12(2)11-9/h3-5H,1-2H3
InChIKeyHUIDJYFJRJEDCX-UHFFFAOYSA-N
MW207.26 g/mol
LogP1.66
Rot. Bonds2

About 5-methyl-4-(1-methyl-1,2,4-triazol-3-yl)thiophene-2-carbaldehyde

5-methyl-4-(1-methyl-1,2,4-triazol-3-yl)thiophene-2-carbaldehyde (PubChem CID 96616773) has the molecular formula C9H9N3OS and a molecular weight of 207.26 g/mol. Its IUPAC name is 5-methyl-4-(1-methyl-1,2,4-triazol-3-yl)thiophene-2-carbaldehyde.

Molecular Properties

Compound Name5-methyl-4-(1-methyl-1,2,4-triazol-3-yl)thiophene-2-carbaldehyde
PubChem CID96616773
Molecular FormulaC9H9N3OS
Molecular Weight207.26 g/mol
Exact Mass207.05
IUPAC Name5-methyl-4-(1-methyl-1,2,4-triazol-3-yl)thiophene-2-carbaldehyde
SMILESCc1sc(C=O)cc1-c1ncn(C)n1
InChIInChI=1S/C9H9N3OS/c1-6-8(3-7(4-13)14-6)9-10-5-12(2)11-9/h3-5H,1-2H3
InChIKeyHUIDJYFJRJEDCX-UHFFFAOYSA-N
XLogP1.66
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.26
LogP ≤ 51.66
H-Bond Donors ≤ 50
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 5-methyl-4-(1-methyl-1,2,4-triazol-3-yl)thiophene-2-carbaldehyde?
The IUPAC name of 5-methyl-4-(1-methyl-1,2,4-triazol-3-yl)thiophene-2-carbaldehyde (CID 96616773) is 5-methyl-4-(1-methyl-1,2,4-triazol-3-yl)thiophene-2-carbaldehyde.
What is the SMILES notation for 5-methyl-4-(1-methyl-1,2,4-triazol-3-yl)thiophene-2-carbaldehyde?
The canonical SMILES for 5-methyl-4-(1-methyl-1,2,4-triazol-3-yl)thiophene-2-carbaldehyde is Cc1sc(C=O)cc1-c1ncn(C)n1.
What is the InChIKey of 5-methyl-4-(1-methyl-1,2,4-triazol-3-yl)thiophene-2-carbaldehyde?
The InChIKey is HUIDJYFJRJEDCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3OS/c1-6-8(3-7(4-13)14-6)9-10-5-12(2)11-9/h3-5H,1-2H3.
What are the key properties of 5-methyl-4-(1-methyl-1,2,4-triazol-3-yl)thiophene-2-carbaldehyde?
5-methyl-4-(1-methyl-1,2,4-triazol-3-yl)thiophene-2-carbaldehyde has a molecular weight of 207.26 g/mol, XLogP of 1.66, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-(1-methyl-1,2,4-triazol-3-yl)thiophene-2-carbaldehyde is sourced from PubChem (CID 96616773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).