2-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]-1-(3-phenoxyphenyl)guanidine

C21H24N6O — CID 119147095

IUPAC2-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]-1-(3-phenoxyphenyl)guanidine
SMILESCc1nnc2n1CC(C/N=C(\N)Nc1cccc(Oc3ccccc3)c1)CC2
InChIInChI=1S/C21H24N6O/c1-15-25-26-20-11-10-16(14-27(15)20)13-23-21(22)24-17-6-5-9-19(12-17)28-18-7-3-2-4-8-18/h2-9,12,16H,10-11,13-14H2,1H3,(H3,22,23,24)
InChIKeyPPIMDIQDQVFUBO-UHFFFAOYSA-N
MW376.46 g/mol
LogP3.37
Rot. Bonds5

About 2-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]-1-(3-phenoxyphenyl)guanidine

2-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]-1-(3-phenoxyphenyl)guanidine (PubChem CID 119147095) has the molecular formula C21H24N6O and a molecular weight of 376.46 g/mol. Its IUPAC name is 2-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]-1-(3-phenoxyphenyl)guanidine.

Molecular Properties

Compound Name2-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]-1-(3-phenoxyphenyl)guanidine
PubChem CID119147095
Molecular FormulaC21H24N6O
Molecular Weight376.46 g/mol
Exact Mass376.20
IUPAC Name2-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]-1-(3-phenoxyphenyl)guanidine
SMILESCc1nnc2n1CC(C/N=C(\N)Nc1cccc(Oc3ccccc3)c1)CC2
InChIInChI=1S/C21H24N6O/c1-15-25-26-20-11-10-16(14-27(15)20)13-23-21(22)24-17-6-5-9-19(12-17)28-18-7-3-2-4-8-18/h2-9,12,16H,10-11,13-14H2,1H3,(H3,22,23,24)
InChIKeyPPIMDIQDQVFUBO-UHFFFAOYSA-N
XLogP3.37
TPSA90.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]-1-phenylguanidine
CID 119147141
2-(cyclopropylmethyl)-1-(3-phenoxyphenyl)guanidine;hydroiodide
CID 111598069
1-(3-phenoxyphenyl)-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111599573
2-[(1-methylpyrrolidin-2-yl)methyl]-1-(3-phenoxyphenyl)guanidine
CID 111599414
1-cyclopropyl-2-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine
CID 119147143
1-(3-phenoxyphenyl)-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111599275
2-ethyl-1-(3-phenoxyphenyl)guanidine
CID 55068736
2-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-(3-phenoxyphenyl)guanidine
CID 111599290
2-[(6-oxopiperidin-2-yl)methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide
CID 120606157
1-(3-methoxyphenyl)-2-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111086827
1-butan-2-yl-2-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine
CID 119147119
2-(2-hydroxy-2-phenylpropyl)-1-(3-phenoxyphenyl)guanidine
CID 111823533

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]-1-(3-phenoxyphenyl)guanidine?
The IUPAC name of 2-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]-1-(3-phenoxyphenyl)guanidine (CID 119147095) is 2-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]-1-(3-phenoxyphenyl)guanidine.
What is the SMILES notation for 2-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]-1-(3-phenoxyphenyl)guanidine?
The canonical SMILES for 2-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]-1-(3-phenoxyphenyl)guanidine is Cc1nnc2n1CC(C/N=C(\N)Nc1cccc(Oc3ccccc3)c1)CC2.
What is the InChIKey of 2-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]-1-(3-phenoxyphenyl)guanidine?
The InChIKey is PPIMDIQDQVFUBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O/c1-15-25-26-20-11-10-16(14-27(15)20)13-23-21(22)24-17-6-5-9-19(12-17)28-18-7-3-2-4-8-18/h2-9,12,16H,10-11,13-14H2,1H3,(H3,22,23,24).
What are the key properties of 2-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]-1-(3-phenoxyphenyl)guanidine?
2-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]-1-(3-phenoxyphenyl)guanidine has a molecular weight of 376.46 g/mol, XLogP of 3.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]-1-(3-phenoxyphenyl)guanidine is sourced from PubChem (CID 119147095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).