5-(5-chloro-2-pyridinyl)-3-methyltriazole-4-carbaldehyde

C9H7ClN4O — CID 90020832

IUPAC5-(5-chloro-2-pyridinyl)-3-methyltriazole-4-carbaldehyde
SMILESCn1nnc(-c2ccc(Cl)cn2)c1C=O
InChIInChI=1S/C9H7ClN4O/c1-14-8(5-15)9(12-13-14)7-3-2-6(10)4-11-7/h2-5H,1H3
InChIKeyNDEAVJCOHPXICZ-UHFFFAOYSA-N
MW222.64 g/mol
LogP1.34
Rot. Bonds2

About 5-(5-chloro-2-pyridinyl)-3-methyltriazole-4-carbaldehyde

5-(5-chloro-2-pyridinyl)-3-methyltriazole-4-carbaldehyde (PubChem CID 90020832) has the molecular formula C9H7ClN4O and a molecular weight of 222.64 g/mol. Its IUPAC name is 5-(5-chloro-2-pyridinyl)-3-methyltriazole-4-carbaldehyde.

Molecular Properties

Compound Name5-(5-chloro-2-pyridinyl)-3-methyltriazole-4-carbaldehyde
PubChem CID90020832
Molecular FormulaC9H7ClN4O
Molecular Weight222.64 g/mol
Exact Mass222.03
IUPAC Name5-(5-chloro-2-pyridinyl)-3-methyltriazole-4-carbaldehyde
SMILESCn1nnc(-c2ccc(Cl)cn2)c1C=O
InChIInChI=1S/C9H7ClN4O/c1-14-8(5-15)9(12-13-14)7-3-2-6(10)4-11-7/h2-5H,1H3
InChIKeyNDEAVJCOHPXICZ-UHFFFAOYSA-N
XLogP1.34
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.64
LogP ≤ 51.34
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-(5-chloro-2-pyridinyl)-3-methyltriazole-4-carbaldehyde?
The IUPAC name of 5-(5-chloro-2-pyridinyl)-3-methyltriazole-4-carbaldehyde (CID 90020832) is 5-(5-chloro-2-pyridinyl)-3-methyltriazole-4-carbaldehyde.
What is the SMILES notation for 5-(5-chloro-2-pyridinyl)-3-methyltriazole-4-carbaldehyde?
The canonical SMILES for 5-(5-chloro-2-pyridinyl)-3-methyltriazole-4-carbaldehyde is Cn1nnc(-c2ccc(Cl)cn2)c1C=O.
What is the InChIKey of 5-(5-chloro-2-pyridinyl)-3-methyltriazole-4-carbaldehyde?
The InChIKey is NDEAVJCOHPXICZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN4O/c1-14-8(5-15)9(12-13-14)7-3-2-6(10)4-11-7/h2-5H,1H3.
What are the key properties of 5-(5-chloro-2-pyridinyl)-3-methyltriazole-4-carbaldehyde?
5-(5-chloro-2-pyridinyl)-3-methyltriazole-4-carbaldehyde has a molecular weight of 222.64 g/mol, XLogP of 1.34, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-chloro-2-pyridinyl)-3-methyltriazole-4-carbaldehyde is sourced from PubChem (CID 90020832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).