2-[[4-(1-chloroethyl)triazol-1-yl]methyl]quinoline

C14H13ClN4 — CID 81448345

IUPAC2-[[4-(1-chloroethyl)triazol-1-yl]methyl]quinoline
SMILESCC(Cl)c1cn(Cc2ccc3ccccc3n2)nn1
InChIInChI=1S/C14H13ClN4/c1-10(15)14-9-19(18-17-14)8-12-7-6-11-4-2-3-5-13(11)16-12/h2-7,9-10H,8H2,1H3
InChIKeyWHKGDGJYJSBSAV-UHFFFAOYSA-N
MW272.74 g/mol
LogP3.17
Rot. Bonds3

About 2-[[4-(1-chloroethyl)triazol-1-yl]methyl]quinoline

2-[[4-(1-chloroethyl)triazol-1-yl]methyl]quinoline (PubChem CID 81448345) has the molecular formula C14H13ClN4 and a molecular weight of 272.74 g/mol. Its IUPAC name is 2-[[4-(1-chloroethyl)triazol-1-yl]methyl]quinoline.

Molecular Properties

Compound Name2-[[4-(1-chloroethyl)triazol-1-yl]methyl]quinoline
PubChem CID81448345
Molecular FormulaC14H13ClN4
Molecular Weight272.74 g/mol
Exact Mass272.08
IUPAC Name2-[[4-(1-chloroethyl)triazol-1-yl]methyl]quinoline
SMILESCC(Cl)c1cn(Cc2ccc3ccccc3n2)nn1
InChIInChI=1S/C14H13ClN4/c1-10(15)14-9-19(18-17-14)8-12-7-6-11-4-2-3-5-13(11)16-12/h2-7,9-10H,8H2,1H3
InChIKeyWHKGDGJYJSBSAV-UHFFFAOYSA-N
XLogP3.17
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.74
LogP ≤ 53.17
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

N-[[1-(quinolin-2-ylmethyl)triazol-4-yl]methyl]propan-2-amine
CID 66193959
2-[[4-(2-chloroethyl)triazol-1-yl]methyl]quinoline
CID 62401191
[1-(quinolin-2-ylmethyl)triazol-4-yl]methanol
CID 56594560
2-[[4-[4-[1-(quinolin-2-ylmethyl)triazol-4-yl]butyl]triazol-1-yl]methyl]quinoline
CID 102300514
2-[1-(quinolin-2-ylmethyl)triazol-4-yl]acetic acid
CID 107461815
N-[[1-(quinolin-2-ylmethyl)triazol-4-yl]methyl]cyclopropanamine
CID 66194383
(1S)-1-(1-benzyltriazol-4-yl)ethanol
CID 75176225
2-(1-chloroethyl)quinoline
CID 14750485
3-[[4-(1-chloroethyl)triazol-1-yl]methyl]-1,2,5-thiadiazole
CID 131003112
4-(1-chloroethyl)-1-(furan-3-ylmethyl)triazole
CID 83182389
1-[1-(quinolin-2-ylmethyl)pyrrol-3-yl]ethanamine
CID 79102695
1-[(3-bromothiophen-2-yl)methyl]-4-(1-chloroethyl)triazole
CID 81448466

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1-chloroethyl)triazol-1-yl]methyl]quinoline?
The IUPAC name of 2-[[4-(1-chloroethyl)triazol-1-yl]methyl]quinoline (CID 81448345) is 2-[[4-(1-chloroethyl)triazol-1-yl]methyl]quinoline.
What is the SMILES notation for 2-[[4-(1-chloroethyl)triazol-1-yl]methyl]quinoline?
The canonical SMILES for 2-[[4-(1-chloroethyl)triazol-1-yl]methyl]quinoline is CC(Cl)c1cn(Cc2ccc3ccccc3n2)nn1.
What is the InChIKey of 2-[[4-(1-chloroethyl)triazol-1-yl]methyl]quinoline?
The InChIKey is WHKGDGJYJSBSAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN4/c1-10(15)14-9-19(18-17-14)8-12-7-6-11-4-2-3-5-13(11)16-12/h2-7,9-10H,8H2,1H3.
What are the key properties of 2-[[4-(1-chloroethyl)triazol-1-yl]methyl]quinoline?
2-[[4-(1-chloroethyl)triazol-1-yl]methyl]quinoline has a molecular weight of 272.74 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1-chloroethyl)triazol-1-yl]methyl]quinoline is sourced from PubChem (CID 81448345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).