1-[(6-chloro-3-pyridinyl)methyl]-5-methyltriazole-4-carboxylic acid

C10H9ClN4O2 — CID 53364684

IUPAC1-[(6-chloro-3-pyridinyl)methyl]-5-methyltriazole-4-carboxylic acid
SMILESCc1c(C(=O)O)nnn1Cc1ccc(Cl)nc1
InChIInChI=1S/C10H9ClN4O2/c1-6-9(10(16)17)13-14-15(6)5-7-2-3-8(11)12-4-7/h2-4H,5H2,1H3,(H,16,17)
InChIKeyDWJBAJZPOMRRLD-UHFFFAOYSA-N
MW252.66 g/mol
LogP1.38
Rot. Bonds3

About 1-[(6-chloro-3-pyridinyl)methyl]-5-methyltriazole-4-carboxylic acid

1-[(6-chloro-3-pyridinyl)methyl]-5-methyltriazole-4-carboxylic acid (PubChem CID 53364684) has the molecular formula C10H9ClN4O2 and a molecular weight of 252.66 g/mol. Its IUPAC name is 1-[(6-chloro-3-pyridinyl)methyl]-5-methyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(6-chloro-3-pyridinyl)methyl]-5-methyltriazole-4-carboxylic acid
PubChem CID53364684
Molecular FormulaC10H9ClN4O2
Molecular Weight252.66 g/mol
Exact Mass252.04
IUPAC Name1-[(6-chloro-3-pyridinyl)methyl]-5-methyltriazole-4-carboxylic acid
SMILESCc1c(C(=O)O)nnn1Cc1ccc(Cl)nc1
InChIInChI=1S/C10H9ClN4O2/c1-6-9(10(16)17)13-14-15(6)5-7-2-3-8(11)12-4-7/h2-4H,5H2,1H3,(H,16,17)
InChIKeyDWJBAJZPOMRRLD-UHFFFAOYSA-N
XLogP1.38
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.66
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(6-chloro-3-pyridinyl)methyl]-5-methyltriazole-4-carboxylic acid?
The IUPAC name of 1-[(6-chloro-3-pyridinyl)methyl]-5-methyltriazole-4-carboxylic acid (CID 53364684) is 1-[(6-chloro-3-pyridinyl)methyl]-5-methyltriazole-4-carboxylic acid.
What is the SMILES notation for 1-[(6-chloro-3-pyridinyl)methyl]-5-methyltriazole-4-carboxylic acid?
The canonical SMILES for 1-[(6-chloro-3-pyridinyl)methyl]-5-methyltriazole-4-carboxylic acid is Cc1c(C(=O)O)nnn1Cc1ccc(Cl)nc1.
What is the InChIKey of 1-[(6-chloro-3-pyridinyl)methyl]-5-methyltriazole-4-carboxylic acid?
The InChIKey is DWJBAJZPOMRRLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN4O2/c1-6-9(10(16)17)13-14-15(6)5-7-2-3-8(11)12-4-7/h2-4H,5H2,1H3,(H,16,17).
What are the key properties of 1-[(6-chloro-3-pyridinyl)methyl]-5-methyltriazole-4-carboxylic acid?
1-[(6-chloro-3-pyridinyl)methyl]-5-methyltriazole-4-carboxylic acid has a molecular weight of 252.66 g/mol, XLogP of 1.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-chloro-3-pyridinyl)methyl]-5-methyltriazole-4-carboxylic acid is sourced from PubChem (CID 53364684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).