1-[(6-chloro-3-pyridinyl)methyl]-5-methyltriazole-4-carbonyl chloride

C10H8Cl2N4O — CID 139215869

IUPAC1-[(6-chloro-3-pyridinyl)methyl]-5-methyltriazole-4-carbonyl chloride
SMILESCc1c(C(=O)Cl)nnn1Cc1ccc(Cl)nc1
InChIInChI=1S/C10H8Cl2N4O/c1-6-9(10(12)17)14-15-16(6)5-7-2-3-8(11)13-4-7/h2-4H,5H2,1H3
InChIKeyIHLGGPFFJDYLFA-UHFFFAOYSA-N
MW271.11 g/mol
LogP2.06
Rot. Bonds3

About 1-[(6-chloro-3-pyridinyl)methyl]-5-methyltriazole-4-carbonyl chloride

1-[(6-chloro-3-pyridinyl)methyl]-5-methyltriazole-4-carbonyl chloride (PubChem CID 139215869) has the molecular formula C10H8Cl2N4O and a molecular weight of 271.11 g/mol. Its IUPAC name is 1-[(6-chloro-3-pyridinyl)methyl]-5-methyltriazole-4-carbonyl chloride.

Molecular Properties

Compound Name1-[(6-chloro-3-pyridinyl)methyl]-5-methyltriazole-4-carbonyl chloride
PubChem CID139215869
Molecular FormulaC10H8Cl2N4O
Molecular Weight271.11 g/mol
Exact Mass270.01
IUPAC Name1-[(6-chloro-3-pyridinyl)methyl]-5-methyltriazole-4-carbonyl chloride
SMILESCc1c(C(=O)Cl)nnn1Cc1ccc(Cl)nc1
InChIInChI=1S/C10H8Cl2N4O/c1-6-9(10(12)17)14-15-16(6)5-7-2-3-8(11)13-4-7/h2-4H,5H2,1H3
InChIKeyIHLGGPFFJDYLFA-UHFFFAOYSA-N
XLogP2.06
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.11
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-Chloro-5-phenyl-3-pyridyl)methyl]triazole-4-carbaldehyde
CID 118735817
1-[(2-Chloro-5-methyl-3-pyridyl)methyl]triazole-4-carbaldehyde
CID 118735816
1-[[2-Chloro-5-(p-tolyl)-3-pyridyl]methyl]triazole-4-carbaldehyde
CID 118735818
1-[[2-Chloro-5-(4-fluorophenyl)-3-pyridyl]methyl]triazole-4-carbaldehyde
CID 118735819
1-(3-chlorophenyl)-N-(pyridin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
CID 20973769
1-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
CID 36005169
1-(2-chlorophenyl)-N-(pyridin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
CID 49814851
1-(2-Chlorophenyl)-N-propyl-5-(pyridin-4-YL)-1H-1,2,3-triazole-4-carboxamide
CID 53036907
4-(3-pyrrolidin-1-ylpyrazin-2-yl)-N-[3-(trifluoromethyl)benzyl]benzamide
CID 53036912
6-chloro-N-methyl-N-[(1-methylpyrrol-2-yl)methyl]pyridine-3-carboxamide
CID 134794837
1-(2-chloro-4-fluorobenzyl)-N-methyl-N-(3-pyridinylmethyl)-1H-1,2,3-triazole-4-carboxamide
CID 42291451
5-chloro-1,3-dimethyl-N-(pyridin-2-ylmethyl)pyrazole-4-carboxamide
CID 45802940

Frequently Asked Questions

What is the IUPAC name of 1-[(6-chloro-3-pyridinyl)methyl]-5-methyltriazole-4-carbonyl chloride?
The IUPAC name of 1-[(6-chloro-3-pyridinyl)methyl]-5-methyltriazole-4-carbonyl chloride (CID 139215869) is 1-[(6-chloro-3-pyridinyl)methyl]-5-methyltriazole-4-carbonyl chloride.
What is the SMILES notation for 1-[(6-chloro-3-pyridinyl)methyl]-5-methyltriazole-4-carbonyl chloride?
The canonical SMILES for 1-[(6-chloro-3-pyridinyl)methyl]-5-methyltriazole-4-carbonyl chloride is Cc1c(C(=O)Cl)nnn1Cc1ccc(Cl)nc1.
What is the InChIKey of 1-[(6-chloro-3-pyridinyl)methyl]-5-methyltriazole-4-carbonyl chloride?
The InChIKey is IHLGGPFFJDYLFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Cl2N4O/c1-6-9(10(12)17)14-15-16(6)5-7-2-3-8(11)13-4-7/h2-4H,5H2,1H3.
What are the key properties of 1-[(6-chloro-3-pyridinyl)methyl]-5-methyltriazole-4-carbonyl chloride?
1-[(6-chloro-3-pyridinyl)methyl]-5-methyltriazole-4-carbonyl chloride has a molecular weight of 271.11 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 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-carbonyl chloride is sourced from PubChem (CID 139215869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).