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

C13H26N6 — CID 111943751

IUPAC1-ethyl-3-(4-methylpentyl)-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1nncn1C)NCCCC(C)C
InChIInChI=1S/C13H26N6/c1-5-14-13(15-8-6-7-11(2)3)16-9-12-18-17-10-19(12)4/h10-11H,5-9H2,1-4H3,(H2,14,15,16)
InChIKeyQZCBYWVOWIKPPB-UHFFFAOYSA-N
MW266.39 g/mol
LogP1.31
Rot. Bonds7

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

1-ethyl-3-(4-methylpentyl)-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine (PubChem CID 111943751) has the molecular formula C13H26N6 and a molecular weight of 266.39 g/mol. Its IUPAC name is 1-ethyl-3-(4-methylpentyl)-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(4-methylpentyl)-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
PubChem CID111943751
Molecular FormulaC13H26N6
Molecular Weight266.39 g/mol
Exact Mass266.22
IUPAC Name1-ethyl-3-(4-methylpentyl)-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1nncn1C)NCCCC(C)C
InChIInChI=1S/C13H26N6/c1-5-14-13(15-8-6-7-11(2)3)16-9-12-18-17-10-19(12)4/h10-11H,5-9H2,1-4H3,(H2,14,15,16)
InChIKeyQZCBYWVOWIKPPB-UHFFFAOYSA-N
XLogP1.31
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.39
LogP ≤ 51.31
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-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111691571
1-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-propan-2-ylguanidine
CID 111126417
1-ethyl-3-(2-ethylhexyl)-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111128015
1-ethyl-3-[3-(N-ethylanilino)propyl]-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111390051
1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111648726
1-ethyl-3-(4-methylpentyl)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111951171
1-[2-(2-chlorophenyl)ethyl]-3-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111883164
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111361811
1-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111642158
2-methyl-1-(7-methyloctyl)-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111204659
1-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111172534
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111395403

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(4-methylpentyl)-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-(4-methylpentyl)-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine (CID 111943751) is 1-ethyl-3-(4-methylpentyl)-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(4-methylpentyl)-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-(4-methylpentyl)-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine is CCN/C(=N\Cc1nncn1C)NCCCC(C)C.
What is the InChIKey of 1-ethyl-3-(4-methylpentyl)-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
The InChIKey is QZCBYWVOWIKPPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N6/c1-5-14-13(15-8-6-7-11(2)3)16-9-12-18-17-10-19(12)4/h10-11H,5-9H2,1-4H3,(H2,14,15,16).
What are the key properties of 1-ethyl-3-(4-methylpentyl)-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
1-ethyl-3-(4-methylpentyl)-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine has a molecular weight of 266.39 g/mol, XLogP of 1.31, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(4-methylpentyl)-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine is sourced from PubChem (CID 111943751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).