2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine

C16H21N7O — CID 111584006

IUPAC2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
SMILESC/N=C(\NCc1cc(C(C)C)no1)NCc1nnc2ccccn12
InChIInChI=1S/C16H21N7O/c1-11(2)13-8-12(24-22-13)9-18-16(17-3)19-10-15-21-20-14-6-4-5-7-23(14)15/h4-8,11H,9-10H2,1-3H3,(H2,17,18,19)
InChIKeyAVYOTIYIJTZCLK-UHFFFAOYSA-N
MW327.39 g/mol
LogP1.71
Rot. Bonds5

About 2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine

2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine (PubChem CID 111584006) has the molecular formula C16H21N7O and a molecular weight of 327.39 g/mol. Its IUPAC name is 2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
PubChem CID111584006
Molecular FormulaC16H21N7O
Molecular Weight327.39 g/mol
Exact Mass327.18
IUPAC Name2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
SMILESC/N=C(\NCc1cc(C(C)C)no1)NCc1nnc2ccccn12
InChIInChI=1S/C16H21N7O/c1-11(2)13-8-12(24-22-13)9-18-16(17-3)19-10-15-21-20-14-6-4-5-7-23(14)15/h4-8,11H,9-10H2,1-3H3,(H2,17,18,19)
InChIKeyAVYOTIYIJTZCLK-UHFFFAOYSA-N
XLogP1.71
TPSA92.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

1-benzyl-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 110954264
1-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 111585183
1-(2-imidazo[1,2-a]pyridin-2-ylethyl)-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111585144
2-methyl-1-(naphthalen-2-ylmethyl)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111013378
1-[2-(diethylamino)propyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111013677
1-[(5-bromothiophen-2-yl)methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111015484
1-(2,2-diphenylethyl)-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111015668
1-[2-[ethyl(propan-2-yl)amino]ethyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111015514
2-methyl-1-nonyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111015915
1-[(4-tert-butylphenyl)methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111016521
2-methyl-1-(2-phenylbutyl)-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111584114
2-methyl-1-[3-(4-propan-2-ylphenyl)propyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111549518

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine?
The IUPAC name of 2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine (CID 111584006) is 2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine.
What is the SMILES notation for 2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine?
The canonical SMILES for 2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine is C/N=C(\NCc1cc(C(C)C)no1)NCc1nnc2ccccn12.
What is the InChIKey of 2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine?
The InChIKey is AVYOTIYIJTZCLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N7O/c1-11(2)13-8-12(24-22-13)9-18-16(17-3)19-10-15-21-20-14-6-4-5-7-23(14)15/h4-8,11H,9-10H2,1-3H3,(H2,17,18,19).
What are the key properties of 2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine?
2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine has a molecular weight of 327.39 g/mol, XLogP of 1.71, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine is sourced from PubChem (CID 111584006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).