2-[(2-ethyl-5-methyltriazol-4-yl)methyl]-1-(oxolan-2-ylmethyl)guanidine

C12H22N6O — CID 122125639

IUPAC2-[(2-ethyl-5-methyltriazol-4-yl)methyl]-1-(oxolan-2-ylmethyl)guanidine
SMILESCCn1nc(C)c(C/N=C(\N)NCC2CCCO2)n1
InChIInChI=1S/C12H22N6O/c1-3-18-16-9(2)11(17-18)8-15-12(13)14-7-10-5-4-6-19-10/h10H,3-8H2,1-2H3,(H3,13,14,15)
InChIKeyFYWMYXDIWXPKFT-UHFFFAOYSA-N
MW266.35 g/mol
LogP0.19
Rot. Bonds5

About 2-[(2-ethyl-5-methyltriazol-4-yl)methyl]-1-(oxolan-2-ylmethyl)guanidine

2-[(2-ethyl-5-methyltriazol-4-yl)methyl]-1-(oxolan-2-ylmethyl)guanidine (PubChem CID 122125639) has the molecular formula C12H22N6O and a molecular weight of 266.35 g/mol. Its IUPAC name is 2-[(2-ethyl-5-methyltriazol-4-yl)methyl]-1-(oxolan-2-ylmethyl)guanidine.

Molecular Properties

Compound Name2-[(2-ethyl-5-methyltriazol-4-yl)methyl]-1-(oxolan-2-ylmethyl)guanidine
PubChem CID122125639
Molecular FormulaC12H22N6O
Molecular Weight266.35 g/mol
Exact Mass266.19
IUPAC Name2-[(2-ethyl-5-methyltriazol-4-yl)methyl]-1-(oxolan-2-ylmethyl)guanidine
SMILESCCn1nc(C)c(C/N=C(\N)NCC2CCCO2)n1
InChIInChI=1S/C12H22N6O/c1-3-18-16-9(2)11(17-18)8-15-12(13)14-7-10-5-4-6-19-10/h10H,3-8H2,1-2H3,(H3,13,14,15)
InChIKeyFYWMYXDIWXPKFT-UHFFFAOYSA-N
XLogP0.19
TPSA90.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.35
LogP ≤ 50.19
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-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 110918021
2-[(2,5-dimethylpyrazol-3-yl)methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 120913497
2-[(4-methylphenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]guanidine
CID 95292400
1-(oxolan-2-ylmethyl)-2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)guanidine;hydroiodide
CID 119121240
1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111139152
2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-1-(oxolan-2-ylmethyl)guanidine
CID 122081866
2-[[2-(dimethylamino)-3-methylimidazol-4-yl]methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 119147411
2-(2-hydroxypropyl)-1-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 119117160
2-[(1-ethylcyclobutyl)methyl]-1-(oxolan-2-ylmethyl)guanidine
CID 111969230
2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-(oxolan-2-ylmethyl)guanidine
CID 119120768
2-[(2-methyl-4-sulfamoylphenyl)methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 120581676
2-[(4-methyl-3-methylsulfonylphenyl)methyl]-1-(oxolan-2-ylmethyl)guanidine
CID 122082138

Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethyl-5-methyltriazol-4-yl)methyl]-1-(oxolan-2-ylmethyl)guanidine?
The IUPAC name of 2-[(2-ethyl-5-methyltriazol-4-yl)methyl]-1-(oxolan-2-ylmethyl)guanidine (CID 122125639) is 2-[(2-ethyl-5-methyltriazol-4-yl)methyl]-1-(oxolan-2-ylmethyl)guanidine.
What is the SMILES notation for 2-[(2-ethyl-5-methyltriazol-4-yl)methyl]-1-(oxolan-2-ylmethyl)guanidine?
The canonical SMILES for 2-[(2-ethyl-5-methyltriazol-4-yl)methyl]-1-(oxolan-2-ylmethyl)guanidine is CCn1nc(C)c(C/N=C(\N)NCC2CCCO2)n1.
What is the InChIKey of 2-[(2-ethyl-5-methyltriazol-4-yl)methyl]-1-(oxolan-2-ylmethyl)guanidine?
The InChIKey is FYWMYXDIWXPKFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N6O/c1-3-18-16-9(2)11(17-18)8-15-12(13)14-7-10-5-4-6-19-10/h10H,3-8H2,1-2H3,(H3,13,14,15).
What are the key properties of 2-[(2-ethyl-5-methyltriazol-4-yl)methyl]-1-(oxolan-2-ylmethyl)guanidine?
2-[(2-ethyl-5-methyltriazol-4-yl)methyl]-1-(oxolan-2-ylmethyl)guanidine has a molecular weight of 266.35 g/mol, XLogP of 0.19, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethyl-5-methyltriazol-4-yl)methyl]-1-(oxolan-2-ylmethyl)guanidine is sourced from PubChem (CID 122125639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).