1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-hydroxy-2-(5-methylfuran-2-yl)ethyl]-2-methylguanidine

C14H22N6O2 — CID 119141556

IUPAC1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-hydroxy-2-(5-methylfuran-2-yl)ethyl]-2-methylguanidine
SMILESC/N=C(/NCc1nnc(C)n1C)NCC(O)c1ccc(C)o1
InChIInChI=1S/C14H22N6O2/c1-9-5-6-12(22-9)11(21)7-16-14(15-3)17-8-13-19-18-10(2)20(13)4/h5-6,11,21H,7-8H2,1-4H3,(H2,15,16,17)
InChIKeyFJTNRFANZITYFS-UHFFFAOYSA-N
MW306.37 g/mol
LogP0.42
Rot. Bonds5

About 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-hydroxy-2-(5-methylfuran-2-yl)ethyl]-2-methylguanidine

1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-hydroxy-2-(5-methylfuran-2-yl)ethyl]-2-methylguanidine (PubChem CID 119141556) has the molecular formula C14H22N6O2 and a molecular weight of 306.37 g/mol. Its IUPAC name is 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-hydroxy-2-(5-methylfuran-2-yl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-hydroxy-2-(5-methylfuran-2-yl)ethyl]-2-methylguanidine
PubChem CID119141556
Molecular FormulaC14H22N6O2
Molecular Weight306.37 g/mol
Exact Mass306.18
IUPAC Name1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-hydroxy-2-(5-methylfuran-2-yl)ethyl]-2-methylguanidine
SMILESC/N=C(/NCc1nnc(C)n1C)NCC(O)c1ccc(C)o1
InChIInChI=1S/C14H22N6O2/c1-9-5-6-12(22-9)11(21)7-16-14(15-3)17-8-13-19-18-10(2)20(13)4/h5-6,11,21H,7-8H2,1-4H3,(H2,15,16,17)
InChIKeyFJTNRFANZITYFS-UHFFFAOYSA-N
XLogP0.42
TPSA100.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 50.42
H-Bond Donors ≤ 53
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-[2-hydroxy-2-(5-methylfuran-2-yl)ethyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 119141610
1-[(5-bromothiophen-2-yl)methyl]-3-[2-hydroxy-2-(5-methylfuran-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 119141595
1-[2-hydroxy-2-(5-methylfuran-2-yl)ethyl]-2-methyl-3-[(3-methyl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 119141589
1-[2-hydroxy-2-(5-methylfuran-2-yl)ethyl]-2-methyl-3-[(3-methyl-2-pyridinyl)methyl]guanidine;hydroiodide
CID 119154904
1-[(5-chlorothiophen-2-yl)methyl]-3-[2-hydroxy-2-(5-methylfuran-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 119141563
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine
CID 111673110
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135550
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine
CID 111685206
1-[(4-chlorophenyl)methyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 111131831
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(3-phenylpropyl)guanidine
CID 111198800
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111877148
1-[2-hydroxy-2-(5-methylfuran-2-yl)ethyl]-2-methyl-3-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)guanidine
CID 119141538

Frequently Asked Questions

What is the IUPAC name of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-hydroxy-2-(5-methylfuran-2-yl)ethyl]-2-methylguanidine?
The IUPAC name of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-hydroxy-2-(5-methylfuran-2-yl)ethyl]-2-methylguanidine (CID 119141556) is 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-hydroxy-2-(5-methylfuran-2-yl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-hydroxy-2-(5-methylfuran-2-yl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-hydroxy-2-(5-methylfuran-2-yl)ethyl]-2-methylguanidine is C/N=C(/NCc1nnc(C)n1C)NCC(O)c1ccc(C)o1.
What is the InChIKey of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-hydroxy-2-(5-methylfuran-2-yl)ethyl]-2-methylguanidine?
The InChIKey is FJTNRFANZITYFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N6O2/c1-9-5-6-12(22-9)11(21)7-16-14(15-3)17-8-13-19-18-10(2)20(13)4/h5-6,11,21H,7-8H2,1-4H3,(H2,15,16,17).
What are the key properties of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-hydroxy-2-(5-methylfuran-2-yl)ethyl]-2-methylguanidine?
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-hydroxy-2-(5-methylfuran-2-yl)ethyl]-2-methylguanidine has a molecular weight of 306.37 g/mol, XLogP of 0.42, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-hydroxy-2-(5-methylfuran-2-yl)ethyl]-2-methylguanidine is sourced from PubChem (CID 119141556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).