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

C16H13ClN4O — CID 118735818

IUPAC1-[[2-chloro-5-(4-methylphenyl)-3-pyridinyl]methyl]triazole-4-carbaldehyde
SMILESCc1ccc(-c2cnc(Cl)c(Cn3cc(C=O)nn3)c2)cc1
InChIInChI=1S/C16H13ClN4O/c1-11-2-4-12(5-3-11)13-6-14(16(17)18-7-13)8-21-9-15(10-22)19-20-21/h2-7,9-10H,8H2,1H3
InChIKeyJMZBSVKYVRUBNH-UHFFFAOYSA-N
MW312.76 g/mol
LogP3.16
Rot. Bonds4

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

1-[[2-chloro-5-(4-methylphenyl)-3-pyridinyl]methyl]triazole-4-carbaldehyde (PubChem CID 118735818) has the molecular formula C16H13ClN4O and a molecular weight of 312.76 g/mol. Its IUPAC name is 1-[[2-chloro-5-(4-methylphenyl)-3-pyridinyl]methyl]triazole-4-carbaldehyde.

Molecular Properties

Compound Name1-[[2-chloro-5-(4-methylphenyl)-3-pyridinyl]methyl]triazole-4-carbaldehyde
PubChem CID118735818
Molecular FormulaC16H13ClN4O
Molecular Weight312.76 g/mol
Exact Mass312.08
IUPAC Name1-[[2-chloro-5-(4-methylphenyl)-3-pyridinyl]methyl]triazole-4-carbaldehyde
SMILESCc1ccc(-c2cnc(Cl)c(Cn3cc(C=O)nn3)c2)cc1
InChIInChI=1S/C16H13ClN4O/c1-11-2-4-12(5-3-11)13-6-14(16(17)18-7-13)8-21-9-15(10-22)19-20-21/h2-7,9-10H,8H2,1H3
InChIKeyJMZBSVKYVRUBNH-UHFFFAOYSA-N
XLogP3.16
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.76
LogP ≤ 53.16
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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Related Compounds

1-[1-(4-methylphenyl)ethyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide
CID 6483911
1-(1-p-Tolyl-ethyl)-1H-[1,2,3]triazole-4-carboxylic acid (pyridin-4-ylmethyl)-amide
CID 645167
1-(1-p-Tolyl-ethyl)-1H-[1,2,3]triazole-4-carboxylic acid (pyridin-3-ylmethyl)-amide
CID 650396
[2-[6-(3-Chlorophenyl)-4-methyl-3-pyridinyl]pyrrolidin-1-yl]-pyrazin-2-ylmethanone
CID 56666998
1-[(2-Chloro-5-phenyl-3-pyridyl)methyl]triazole-4-carbaldehyde
CID 118735817
1-(7-Chloro-4-quinolyl)triazole-4-carbaldehyde
CID 127043524
1-[2-[4-(13-Chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]ethyl]triazole-4-carboxamide
CID 162714927
1-(2-cyclohexylethyl)-N-ethyl-N-(4-pyridinylmethyl)-1H-1,2,3-triazole-4-carboxamide
CID 56896465
N-ethyl-1-(3-phenylpropyl)-N-(4-pyridinylmethyl)-1H-1,2,3-triazole-4-carboxamide
CID 56915408
1-[(2-Chloro-5-methyl-3-pyridyl)methyl]triazole-4-carbaldehyde
CID 118735816
1-[[2-Chloro-5-(4-fluorophenyl)-3-pyridyl]methyl]triazole-4-carbaldehyde
CID 118735819
1-(4-chlorobenzyl)-N-methyl-N-(4-quinolinylmethyl)-1H-1,2,3-triazole-4-carboxamide
CID 56890515

Frequently Asked Questions

What is the IUPAC name of 1-[[2-chloro-5-(4-methylphenyl)-3-pyridinyl]methyl]triazole-4-carbaldehyde?
The IUPAC name of 1-[[2-chloro-5-(4-methylphenyl)-3-pyridinyl]methyl]triazole-4-carbaldehyde (CID 118735818) is 1-[[2-chloro-5-(4-methylphenyl)-3-pyridinyl]methyl]triazole-4-carbaldehyde.
What is the SMILES notation for 1-[[2-chloro-5-(4-methylphenyl)-3-pyridinyl]methyl]triazole-4-carbaldehyde?
The canonical SMILES for 1-[[2-chloro-5-(4-methylphenyl)-3-pyridinyl]methyl]triazole-4-carbaldehyde is Cc1ccc(-c2cnc(Cl)c(Cn3cc(C=O)nn3)c2)cc1.
What is the InChIKey of 1-[[2-chloro-5-(4-methylphenyl)-3-pyridinyl]methyl]triazole-4-carbaldehyde?
The InChIKey is JMZBSVKYVRUBNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN4O/c1-11-2-4-12(5-3-11)13-6-14(16(17)18-7-13)8-21-9-15(10-22)19-20-21/h2-7,9-10H,8H2,1H3.
What are the key properties of 1-[[2-chloro-5-(4-methylphenyl)-3-pyridinyl]methyl]triazole-4-carbaldehyde?
1-[[2-chloro-5-(4-methylphenyl)-3-pyridinyl]methyl]triazole-4-carbaldehyde has a molecular weight of 312.76 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-chloro-5-(4-methylphenyl)-3-pyridinyl]methyl]triazole-4-carbaldehyde is sourced from PubChem (CID 118735818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).