2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-nonylguanidine

C15H30N6 — CID 111708115

IUPAC2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-nonylguanidine
SMILESCCCCCCCCCN/C(=N\C)NCc1ncnn1C
InChIInChI=1S/C15H30N6/c1-4-5-6-7-8-9-10-11-17-15(16-2)18-12-14-19-13-20-21(14)3/h13H,4-12H2,1-3H3,(H2,16,17,18)
InChIKeyOTOXJOCBOHUSHJ-UHFFFAOYSA-N
MW294.45 g/mol
LogP2.23
Rot. Bonds10

About 2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-nonylguanidine

2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-nonylguanidine (PubChem CID 111708115) has the molecular formula C15H30N6 and a molecular weight of 294.45 g/mol. Its IUPAC name is 2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-nonylguanidine.

Molecular Properties

Compound Name2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-nonylguanidine
PubChem CID111708115
Molecular FormulaC15H30N6
Molecular Weight294.45 g/mol
Exact Mass294.25
IUPAC Name2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-nonylguanidine
SMILESCCCCCCCCCN/C(=N\C)NCc1ncnn1C
InChIInChI=1S/C15H30N6/c1-4-5-6-7-8-9-10-11-17-15(16-2)18-12-14-19-13-20-21(14)3/h13H,4-12H2,1-3H3,(H2,16,17,18)
InChIKeyOTOXJOCBOHUSHJ-UHFFFAOYSA-N
XLogP2.23
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.45
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-hexyl-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111706031
2-methyl-1-(4-methylpentyl)-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111708160
2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111707795
2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-(3-propan-2-yloxypropyl)guanidine
CID 111705093
1-[2-(diethylamino)ethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111706935
2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-(3-phenoxypropyl)guanidine
CID 111705969
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111706477
2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-pentylguanidine
CID 111129525
1-[3-(4-chlorophenyl)propyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111708162
2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide
CID 111707722
2-methyl-1-[3-(N-methylanilino)propyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111705415
1-(2-cyclohexylethyl)-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111704983

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-nonylguanidine?
The IUPAC name of 2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-nonylguanidine (CID 111708115) is 2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-nonylguanidine.
What is the SMILES notation for 2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-nonylguanidine?
The canonical SMILES for 2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-nonylguanidine is CCCCCCCCCN/C(=N\C)NCc1ncnn1C.
What is the InChIKey of 2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-nonylguanidine?
The InChIKey is OTOXJOCBOHUSHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N6/c1-4-5-6-7-8-9-10-11-17-15(16-2)18-12-14-19-13-20-21(14)3/h13H,4-12H2,1-3H3,(H2,16,17,18).
What are the key properties of 2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-nonylguanidine?
2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-nonylguanidine has a molecular weight of 294.45 g/mol, XLogP of 2.23, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-nonylguanidine is sourced from PubChem (CID 111708115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).