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

C14H13ClN4 — CID 62401191

IUPAC2-[[4-(2-chloroethyl)triazol-1-yl]methyl]quinoline
SMILESClCCc1cn(Cc2ccc3ccccc3n2)nn1
InChIInChI=1S/C14H13ClN4/c15-8-7-13-10-19(18-17-13)9-12-6-5-11-3-1-2-4-14(11)16-12/h1-6,10H,7-9H2
InChIKeyRQVSNDVRARBCCD-UHFFFAOYSA-N
MW272.74 g/mol
LogP2.66
Rot. Bonds4

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

2-[[4-(2-chloroethyl)triazol-1-yl]methyl]quinoline (PubChem CID 62401191) has the molecular formula C14H13ClN4 and a molecular weight of 272.74 g/mol. Its IUPAC name is 2-[[4-(2-chloroethyl)triazol-1-yl]methyl]quinoline.

Molecular Properties

Compound Name2-[[4-(2-chloroethyl)triazol-1-yl]methyl]quinoline
PubChem CID62401191
Molecular FormulaC14H13ClN4
Molecular Weight272.74 g/mol
Exact Mass272.08
IUPAC Name2-[[4-(2-chloroethyl)triazol-1-yl]methyl]quinoline
SMILESClCCc1cn(Cc2ccc3ccccc3n2)nn1
InChIInChI=1S/C14H13ClN4/c15-8-7-13-10-19(18-17-13)9-12-6-5-11-3-1-2-4-14(11)16-12/h1-6,10H,7-9H2
InChIKeyRQVSNDVRARBCCD-UHFFFAOYSA-N
XLogP2.66
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.74
LogP ≤ 52.66
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

2-[[4-[4-[1-(quinolin-2-ylmethyl)triazol-4-yl]butyl]triazol-1-yl]methyl]quinoline
CID 102300514
[1-(quinolin-2-ylmethyl)triazol-4-yl]methanol
CID 56594560
2-[1-(quinolin-2-ylmethyl)triazol-4-yl]acetic acid
CID 107461815
N-[[1-(quinolin-2-ylmethyl)triazol-4-yl]methyl]propan-2-amine
CID 66193959
2-[[4-(1-chloroethyl)triazol-1-yl]methyl]quinoline
CID 81448345
N-[[1-(quinolin-2-ylmethyl)triazol-4-yl]methyl]cyclopropanamine
CID 66194383
4-[[4-(2-chloroethyl)triazol-1-yl]methyl]pyridine
CID 62401771
4-(2-chloroethyl)-1-(2-phenylethyl)triazole
CID 62401597
4-(2-chloroethyl)-1-[(4-ethylphenyl)methyl]triazole
CID 62401767
4-(2-chloroethyl)-1-(thiophen-2-ylmethyl)triazole
CID 62400654
4-(2-chloroethyl)-1-[(2,3,4,5,6-pentafluorophenyl)methyl]triazole
CID 62401385
2-[[4-(2-chloroethyl)piperazin-1-yl]methyl]quinoline
CID 63386827

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-chloroethyl)triazol-1-yl]methyl]quinoline?
The IUPAC name of 2-[[4-(2-chloroethyl)triazol-1-yl]methyl]quinoline (CID 62401191) is 2-[[4-(2-chloroethyl)triazol-1-yl]methyl]quinoline.
What is the SMILES notation for 2-[[4-(2-chloroethyl)triazol-1-yl]methyl]quinoline?
The canonical SMILES for 2-[[4-(2-chloroethyl)triazol-1-yl]methyl]quinoline is ClCCc1cn(Cc2ccc3ccccc3n2)nn1.
What is the InChIKey of 2-[[4-(2-chloroethyl)triazol-1-yl]methyl]quinoline?
The InChIKey is RQVSNDVRARBCCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN4/c15-8-7-13-10-19(18-17-13)9-12-6-5-11-3-1-2-4-14(11)16-12/h1-6,10H,7-9H2.
What are the key properties of 2-[[4-(2-chloroethyl)triazol-1-yl]methyl]quinoline?
2-[[4-(2-chloroethyl)triazol-1-yl]methyl]quinoline has a molecular weight of 272.74 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-chloroethyl)triazol-1-yl]methyl]quinoline is sourced from PubChem (CID 62401191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).