1-[(2-chloro-5-methyl-3-pyridinyl)methyl]triazole-4-carbaldehyde

C10H9ClN4O — CID 118735816

IUPAC1-[(2-chloro-5-methyl-3-pyridinyl)methyl]triazole-4-carbaldehyde
SMILESCc1cnc(Cl)c(Cn2cc(C=O)nn2)c1
InChIInChI=1S/C10H9ClN4O/c1-7-2-8(10(11)12-3-7)4-15-5-9(6-16)13-14-15/h2-3,5-6H,4H2,1H3
InChIKeyUBSUTALFIRVJED-UHFFFAOYSA-N
MW236.66 g/mol
LogP1.50
Rot. Bonds3

About 1-[(2-chloro-5-methyl-3-pyridinyl)methyl]triazole-4-carbaldehyde

1-[(2-chloro-5-methyl-3-pyridinyl)methyl]triazole-4-carbaldehyde (PubChem CID 118735816) has the molecular formula C10H9ClN4O and a molecular weight of 236.66 g/mol. Its IUPAC name is 1-[(2-chloro-5-methyl-3-pyridinyl)methyl]triazole-4-carbaldehyde.

Molecular Properties

Compound Name1-[(2-chloro-5-methyl-3-pyridinyl)methyl]triazole-4-carbaldehyde
PubChem CID118735816
Molecular FormulaC10H9ClN4O
Molecular Weight236.66 g/mol
Exact Mass236.05
IUPAC Name1-[(2-chloro-5-methyl-3-pyridinyl)methyl]triazole-4-carbaldehyde
SMILESCc1cnc(Cl)c(Cn2cc(C=O)nn2)c1
InChIInChI=1S/C10H9ClN4O/c1-7-2-8(10(11)12-3-7)4-15-5-9(6-16)13-14-15/h2-3,5-6H,4H2,1H3
InChIKeyUBSUTALFIRVJED-UHFFFAOYSA-N
XLogP1.50
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.66
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-5-methyl-3-pyridinyl)methyl]triazole-4-carbaldehyde?
The IUPAC name of 1-[(2-chloro-5-methyl-3-pyridinyl)methyl]triazole-4-carbaldehyde (CID 118735816) is 1-[(2-chloro-5-methyl-3-pyridinyl)methyl]triazole-4-carbaldehyde.
What is the SMILES notation for 1-[(2-chloro-5-methyl-3-pyridinyl)methyl]triazole-4-carbaldehyde?
The canonical SMILES for 1-[(2-chloro-5-methyl-3-pyridinyl)methyl]triazole-4-carbaldehyde is Cc1cnc(Cl)c(Cn2cc(C=O)nn2)c1.
What is the InChIKey of 1-[(2-chloro-5-methyl-3-pyridinyl)methyl]triazole-4-carbaldehyde?
The InChIKey is UBSUTALFIRVJED-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN4O/c1-7-2-8(10(11)12-3-7)4-15-5-9(6-16)13-14-15/h2-3,5-6H,4H2,1H3.
What are the key properties of 1-[(2-chloro-5-methyl-3-pyridinyl)methyl]triazole-4-carbaldehyde?
1-[(2-chloro-5-methyl-3-pyridinyl)methyl]triazole-4-carbaldehyde has a molecular weight of 236.66 g/mol, XLogP of 1.50, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-5-methyl-3-pyridinyl)methyl]triazole-4-carbaldehyde is sourced from PubChem (CID 118735816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).