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

C15H20N6 — CID 119147141

IUPAC2-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]-1-phenylguanidine
SMILESCc1nnc2n1CC(C/N=C(\N)Nc1ccccc1)CC2
InChIInChI=1S/C15H20N6/c1-11-19-20-14-8-7-12(10-21(11)14)9-17-15(16)18-13-5-3-2-4-6-13/h2-6,12H,7-10H2,1H3,(H3,16,17,18)
InChIKeyXPGWHDACHMKVFF-UHFFFAOYSA-N
MW284.37 g/mol
LogP1.58
Rot. Bonds3

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

2-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]-1-phenylguanidine (PubChem CID 119147141) has the molecular formula C15H20N6 and a molecular weight of 284.37 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-phenylguanidine.

Molecular Properties

Compound Name2-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]-1-phenylguanidine
PubChem CID119147141
Molecular FormulaC15H20N6
Molecular Weight284.37 g/mol
Exact Mass284.17
IUPAC Name2-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]-1-phenylguanidine
SMILESCc1nnc2n1CC(C/N=C(\N)Nc1ccccc1)CC2
InChIInChI=1S/C15H20N6/c1-11-19-20-14-8-7-12(10-21(11)14)9-17-15(16)18-13-5-3-2-4-6-13/h2-6,12H,7-10H2,1H3,(H3,16,17,18)
InChIKeyXPGWHDACHMKVFF-UHFFFAOYSA-N
XLogP1.58
TPSA81.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.37
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(3-phenoxyphenyl)guanidine
CID 119147095
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-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-(cyclopropylmethyl)-1-phenylguanidine
CID 62364047
N-ethyl-N'-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]-4-phenylpiperazine-1-carboximidamide
CID 119157745
2-[[1-(3-methylbutyl)piperidin-4-yl]methyl]-1-phenylguanidine
CID 111858324
N-ethyl-N'-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 119157741
(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methanol
CID 71755954
[(6R)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanol
CID 95970239
N-ethyl-N'-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboximidamide
CID 119159170
1-ethyl-2-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]-3-prop-2-ynylguanidine;hydroiodide
CID 119158957
2-[(2-methylcyclopropyl)methyl]-1-phenylguanidine
CID 115600996

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-phenylguanidine?
The IUPAC name of 2-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]-1-phenylguanidine (CID 119147141) is 2-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]-1-phenylguanidine.
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-phenylguanidine?
The canonical SMILES for 2-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]-1-phenylguanidine is Cc1nnc2n1CC(C/N=C(\N)Nc1ccccc1)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-phenylguanidine?
The InChIKey is XPGWHDACHMKVFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N6/c1-11-19-20-14-8-7-12(10-21(11)14)9-17-15(16)18-13-5-3-2-4-6-13/h2-6,12H,7-10H2,1H3,(H3,16,17,18).
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-phenylguanidine?
2-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]-1-phenylguanidine has a molecular weight of 284.37 g/mol, XLogP of 1.58, 3 rotatable bonds, 2 hydrogen bond donors, and 4 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-phenylguanidine is sourced from PubChem (CID 119147141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).