1-ethyl-3-(5-methylhexan-2-yl)-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine

C14H28N6 — CID 111773352

IUPAC1-ethyl-3-(5-methylhexan-2-yl)-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ncnn1C)NC(C)CCC(C)C
InChIInChI=1S/C14H28N6/c1-6-15-14(19-12(4)8-7-11(2)3)16-9-13-17-10-18-20(13)5/h10-12H,6-9H2,1-5H3,(H2,15,16,19)
InChIKeyAPQZWFCNAAXOBD-UHFFFAOYSA-N
MW280.42 g/mol
LogP1.69
Rot. Bonds7

About 1-ethyl-3-(5-methylhexan-2-yl)-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine

1-ethyl-3-(5-methylhexan-2-yl)-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine (PubChem CID 111773352) has the molecular formula C14H28N6 and a molecular weight of 280.42 g/mol. Its IUPAC name is 1-ethyl-3-(5-methylhexan-2-yl)-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(5-methylhexan-2-yl)-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
PubChem CID111773352
Molecular FormulaC14H28N6
Molecular Weight280.42 g/mol
Exact Mass280.24
IUPAC Name1-ethyl-3-(5-methylhexan-2-yl)-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ncnn1C)NC(C)CCC(C)C
InChIInChI=1S/C14H28N6/c1-6-15-14(19-12(4)8-7-11(2)3)16-9-13-17-10-18-20(13)5/h10-12H,6-9H2,1-5H3,(H2,15,16,19)
InChIKeyAPQZWFCNAAXOBD-UHFFFAOYSA-N
XLogP1.69
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.42
LogP ≤ 51.69
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

3-[[N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide
CID 111706163
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide
CID 111204325
1-(6-methylheptan-2-yl)-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111822416
1-[2-[butan-2-yl(methyl)amino]ethyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111705260
1-ethyl-3-(4-methyl-2-pyrrolidin-1-ylpentyl)-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111705164
2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-1-propan-2-ylguanidine
CID 130835589
1-ethyl-2-[[4-(2-methylpropoxy)phenyl]methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111708269
1-[3-(diethylamino)propyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111707559
1-ethyl-3-[2-hydroxy-2-(4-methylphenyl)ethyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111988803
1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111708288
1-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine
CID 111706809
1-[2-(3,5-difluorophenyl)ethyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111706291

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(5-methylhexan-2-yl)-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-(5-methylhexan-2-yl)-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine (CID 111773352) is 1-ethyl-3-(5-methylhexan-2-yl)-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(5-methylhexan-2-yl)-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-(5-methylhexan-2-yl)-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine is CCN/C(=N\Cc1ncnn1C)NC(C)CCC(C)C.
What is the InChIKey of 1-ethyl-3-(5-methylhexan-2-yl)-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
The InChIKey is APQZWFCNAAXOBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N6/c1-6-15-14(19-12(4)8-7-11(2)3)16-9-13-17-10-18-20(13)5/h10-12H,6-9H2,1-5H3,(H2,15,16,19).
What are the key properties of 1-ethyl-3-(5-methylhexan-2-yl)-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
1-ethyl-3-(5-methylhexan-2-yl)-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine has a molecular weight of 280.42 g/mol, XLogP of 1.69, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(5-methylhexan-2-yl)-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine is sourced from PubChem (CID 111773352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).