3-[4-(2-chloroethyl)triazol-1-yl]pyridine

C9H9ClN4 — CID 107586784

IUPAC3-[4-(2-chloroethyl)triazol-1-yl]pyridine
SMILESClCCc1cn(-c2cccnc2)nn1
InChIInChI=1S/C9H9ClN4/c10-4-3-8-7-14(13-12-8)9-2-1-5-11-6-9/h1-2,5-7H,3-4H2
InChIKeyWNKBJKAQHFUMAA-UHFFFAOYSA-N
MW208.65 g/mol
LogP1.44
Rot. Bonds3

About 3-[4-(2-chloroethyl)triazol-1-yl]pyridine

3-[4-(2-chloroethyl)triazol-1-yl]pyridine (PubChem CID 107586784) has the molecular formula C9H9ClN4 and a molecular weight of 208.65 g/mol. Its IUPAC name is 3-[4-(2-chloroethyl)triazol-1-yl]pyridine.

Molecular Properties

Compound Name3-[4-(2-chloroethyl)triazol-1-yl]pyridine
PubChem CID107586784
Molecular FormulaC9H9ClN4
Molecular Weight208.65 g/mol
Exact Mass208.05
IUPAC Name3-[4-(2-chloroethyl)triazol-1-yl]pyridine
SMILESClCCc1cn(-c2cccnc2)nn1
InChIInChI=1S/C9H9ClN4/c10-4-3-8-7-14(13-12-8)9-2-1-5-11-6-9/h1-2,5-7H,3-4H2
InChIKeyWNKBJKAQHFUMAA-UHFFFAOYSA-N
XLogP1.44
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.65
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-methyl-4-[(1-pyridin-3-yltriazol-4-yl)methyl]piperazine
CID 139231916
methyl 2-(1-pyridin-3-yltriazol-4-yl)acetate
CID 166390284
4-(2-chloroethyl)-1-(1-methylpyrazol-4-yl)triazole
CID 79786354
2-methoxy-N-[(1-pyridin-3-yltriazol-4-yl)methyl]ethanamine
CID 107587095
1-ethyl-3-[(1-pyridin-3-yltriazol-4-yl)methyl]urea
CID 121198126
1-pyridin-3-yl-3-[(1-pyridin-3-yltriazol-4-yl)methyl]urea
CID 121198111
4-(2-chloroethyl)-1-(2,6-difluorophenyl)triazole
CID 62399494
3-methyl-N-[(1-pyridin-3-yltriazol-4-yl)methyl]butanamide
CID 121197969
3-(3-chlorophenyl)-N-[(1-pyridin-3-yltriazol-4-yl)methyl]propanamide
CID 121197902
N-[(1-pyridin-3-yltriazol-4-yl)methyl]cyclohexanecarboxamide
CID 121198002
2-(1-phenyltriazol-4-yl)ethanol
CID 62400146
1-(1-adamantyl)-3-[(1-pyridin-3-yltriazol-4-yl)methyl]urea
CID 121198143

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-chloroethyl)triazol-1-yl]pyridine?
The IUPAC name of 3-[4-(2-chloroethyl)triazol-1-yl]pyridine (CID 107586784) is 3-[4-(2-chloroethyl)triazol-1-yl]pyridine.
What is the SMILES notation for 3-[4-(2-chloroethyl)triazol-1-yl]pyridine?
The canonical SMILES for 3-[4-(2-chloroethyl)triazol-1-yl]pyridine is ClCCc1cn(-c2cccnc2)nn1.
What is the InChIKey of 3-[4-(2-chloroethyl)triazol-1-yl]pyridine?
The InChIKey is WNKBJKAQHFUMAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN4/c10-4-3-8-7-14(13-12-8)9-2-1-5-11-6-9/h1-2,5-7H,3-4H2.
What are the key properties of 3-[4-(2-chloroethyl)triazol-1-yl]pyridine?
3-[4-(2-chloroethyl)triazol-1-yl]pyridine has a molecular weight of 208.65 g/mol, XLogP of 1.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-chloroethyl)triazol-1-yl]pyridine is sourced from PubChem (CID 107586784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).