3-(4-chlorophenyl)-N-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)prop-2-yn-1-amine

C17H15ClN4 — CID 84586318

IUPAC3-(4-chlorophenyl)-N-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)prop-2-yn-1-amine
SMILESCN(CC#Cc1ccc(Cl)cc1)Cc1nnc2ccccn12
InChIInChI=1S/C17H15ClN4/c1-21(11-4-5-14-7-9-15(18)10-8-14)13-17-20-19-16-6-2-3-12-22(16)17/h2-3,6-10,12H,11,13H2,1H3
InChIKeyGSVKPGAFDQPWRH-UHFFFAOYSA-N
MW310.79 g/mol
LogP2.87
Rot. Bonds3

About 3-(4-chlorophenyl)-N-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)prop-2-yn-1-amine

3-(4-chlorophenyl)-N-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)prop-2-yn-1-amine (PubChem CID 84586318) has the molecular formula C17H15ClN4 and a molecular weight of 310.79 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)prop-2-yn-1-amine.

Molecular Properties

Compound Name3-(4-chlorophenyl)-N-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)prop-2-yn-1-amine
PubChem CID84586318
Molecular FormulaC17H15ClN4
Molecular Weight310.79 g/mol
Exact Mass310.10
IUPAC Name3-(4-chlorophenyl)-N-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)prop-2-yn-1-amine
SMILESCN(CC#Cc1ccc(Cl)cc1)Cc1nnc2ccccn12
InChIInChI=1S/C17H15ClN4/c1-21(11-4-5-14-7-9-15(18)10-8-14)13-17-20-19-16-6-2-3-12-22(16)17/h2-3,6-10,12H,11,13H2,1H3
InChIKeyGSVKPGAFDQPWRH-UHFFFAOYSA-N
XLogP2.87
TPSA33.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.79
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-chlorophenyl)-N-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)prop-2-enamide
CID 52827378
N,2,6-trimethyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrimidin-4-amine
CID 126805477
4-chloro-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]benzamide
CID 17480770
N-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-5-(trifluoromethyl)pyridin-2-amine
CID 56789627
(2S)-N-methyl-2-phenyl-2-phenylsulfanyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)acetamide
CID 52502293
N-methyl-1-phenyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)tetrazol-5-amine
CID 56789625
2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanol
CID 21265826
3-(phenoxymethyl)-[1,2,4]triazolo[4,3-a]pyridine
CID 117256973
3-methylsulfanyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)propan-1-amine
CID 28711709
(E)-2-(4-chlorophenyl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)ethenesulfonamide
CID 78797891
3-prop-2-enyl-[1,2,4]triazolo[4,3-a]pyridine
CID 68903381
N-(4-chlorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-3-amine
CID 56697911

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-N-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)prop-2-yn-1-amine?
The IUPAC name of 3-(4-chlorophenyl)-N-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)prop-2-yn-1-amine (CID 84586318) is 3-(4-chlorophenyl)-N-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)prop-2-yn-1-amine.
What is the SMILES notation for 3-(4-chlorophenyl)-N-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)prop-2-yn-1-amine?
The canonical SMILES for 3-(4-chlorophenyl)-N-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)prop-2-yn-1-amine is CN(CC#Cc1ccc(Cl)cc1)Cc1nnc2ccccn12.
What is the InChIKey of 3-(4-chlorophenyl)-N-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)prop-2-yn-1-amine?
The InChIKey is GSVKPGAFDQPWRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4/c1-21(11-4-5-14-7-9-15(18)10-8-14)13-17-20-19-16-6-2-3-12-22(16)17/h2-3,6-10,12H,11,13H2,1H3.
What are the key properties of 3-(4-chlorophenyl)-N-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)prop-2-yn-1-amine?
3-(4-chlorophenyl)-N-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)prop-2-yn-1-amine has a molecular weight of 310.79 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-N-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)prop-2-yn-1-amine is sourced from PubChem (CID 84586318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).