(2S)-2-(3-chlorophenyl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)propan-1-amine

C16H17ClN4 — CID 99857191

IUPAC(2S)-2-(3-chlorophenyl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)propan-1-amine
SMILESC[C@H](CNCc1nnc2ccccn12)c1cccc(Cl)c1
InChIInChI=1S/C16H17ClN4/c1-12(13-5-4-6-14(17)9-13)10-18-11-16-20-19-15-7-2-3-8-21(15)16/h2-9,12,18H,10-11H2,1H3/t12-/m1/s1
InChIKeyVMRCFWIDIJVPBD-GFCCVEGCSA-N
MW300.79 g/mol
LogP3.28
Rot. Bonds5

About (2S)-2-(3-chlorophenyl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)propan-1-amine

(2S)-2-(3-chlorophenyl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)propan-1-amine (PubChem CID 99857191) has the molecular formula C16H17ClN4 and a molecular weight of 300.79 g/mol. Its IUPAC name is (2S)-2-(3-chlorophenyl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)propan-1-amine.

Molecular Properties

Compound Name(2S)-2-(3-chlorophenyl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)propan-1-amine
PubChem CID99857191
Molecular FormulaC16H17ClN4
Molecular Weight300.79 g/mol
Exact Mass300.11
IUPAC Name(2S)-2-(3-chlorophenyl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)propan-1-amine
SMILESC[C@H](CNCc1nnc2ccccn12)c1cccc(Cl)c1
InChIInChI=1S/C16H17ClN4/c1-12(13-5-4-6-14(17)9-13)10-18-11-16-20-19-15-7-2-3-8-21(15)16/h2-9,12,18H,10-11H2,1H3/t12-/m1/s1
InChIKeyVMRCFWIDIJVPBD-GFCCVEGCSA-N
XLogP3.28
TPSA42.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-(3-chlorophenyl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)propan-1-amine with MolForge

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Related Compounds

2-ethyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)butan-1-amine
CID 28711089
(2R)-2-(3-chlorophenyl)-N-[(2-methylpyrazol-3-yl)methyl]propan-1-amine
CID 99824209
1-[2-(3-chlorophenyl)-2-methoxyethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111499932
1-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111013647
2,2-dimethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)propan-1-ol
CID 81414347
1-[2-(3-chlorophenyl)-2-methylpropyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111014203
4,6-dimethyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrimidin-2-amine
CID 135106778
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)ethanol
CID 47052997
2,4,6-trimethyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)benzenesulfonamide
CID 86978007
1-[2-(3-chlorophenyl)cyclopropyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111771648
3-methylsulfanyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)propan-1-amine
CID 28711709
1-pyridin-4-yl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)methanamine
CID 28711073

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-chlorophenyl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)propan-1-amine?
The IUPAC name of (2S)-2-(3-chlorophenyl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)propan-1-amine (CID 99857191) is (2S)-2-(3-chlorophenyl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)propan-1-amine.
What is the SMILES notation for (2S)-2-(3-chlorophenyl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)propan-1-amine?
The canonical SMILES for (2S)-2-(3-chlorophenyl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)propan-1-amine is C[C@H](CNCc1nnc2ccccn12)c1cccc(Cl)c1.
What is the InChIKey of (2S)-2-(3-chlorophenyl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)propan-1-amine?
The InChIKey is VMRCFWIDIJVPBD-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H17ClN4/c1-12(13-5-4-6-14(17)9-13)10-18-11-16-20-19-15-7-2-3-8-21(15)16/h2-9,12,18H,10-11H2,1H3/t12-/m1/s1.
What are the key properties of (2S)-2-(3-chlorophenyl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)propan-1-amine?
(2S)-2-(3-chlorophenyl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)propan-1-amine has a molecular weight of 300.79 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-chlorophenyl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)propan-1-amine is sourced from PubChem (CID 99857191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).