1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methoxyethyl)guanidine

C13H26N6O — CID 110940684

IUPAC1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methoxyethyl)guanidine
SMILESCCCCN/C(=N\Cc1nnc(C)n1C)NCCOC
InChIInChI=1S/C13H26N6O/c1-5-6-7-14-13(15-8-9-20-4)16-10-12-18-17-11(2)19(12)3/h5-10H2,1-4H3,(H2,14,15,16)
InChIKeyPLHYJVAWNSMPMD-UHFFFAOYSA-N
MW282.39 g/mol
LogP0.61
Rot. Bonds8

About 1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methoxyethyl)guanidine

1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methoxyethyl)guanidine (PubChem CID 110940684) has the molecular formula C13H26N6O and a molecular weight of 282.39 g/mol. Its IUPAC name is 1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methoxyethyl)guanidine.

Molecular Properties

Compound Name1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methoxyethyl)guanidine
PubChem CID110940684
Molecular FormulaC13H26N6O
Molecular Weight282.39 g/mol
Exact Mass282.22
IUPAC Name1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methoxyethyl)guanidine
SMILESCCCCN/C(=N\Cc1nnc(C)n1C)NCCOC
InChIInChI=1S/C13H26N6O/c1-5-6-7-14-13(15-8-9-20-4)16-10-12-18-17-11(2)19(12)3/h5-10H2,1-4H3,(H2,14,15,16)
InChIKeyPLHYJVAWNSMPMD-UHFFFAOYSA-N
XLogP0.61
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-pentylguanidine
CID 111129097
1-[2-(2-butoxyethoxy)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethylguanidine
CID 111693390
1-butyl-3-(cyclopropylmethyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111868516
1-butyl-3-[3-(cyclopropylmethoxy)propyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111390861
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methoxypropyl)-3-(2-methylpropyl)guanidine
CID 111494508
1-butyl-3-[3-(cyclopropylmethoxy)propyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111390860
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methoxypropyl)-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111841897
1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(7-methyloctyl)guanidine
CID 111204896
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-methoxyethyl)-3-(1-methoxypropan-2-yl)guanidine
CID 111541358
1-butan-2-yl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-methoxypropyl)guanidine
CID 111492064
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-methoxyethyl)-3-[3-(N-methylanilino)propyl]guanidine
CID 110940696
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[3-(N-ethylanilino)propyl]-3-(2-methoxyethyl)guanidine;hydroiodide
CID 111751746

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methoxyethyl)guanidine?
The IUPAC name of 1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methoxyethyl)guanidine (CID 110940684) is 1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methoxyethyl)guanidine.
What is the SMILES notation for 1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methoxyethyl)guanidine?
The canonical SMILES for 1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methoxyethyl)guanidine is CCCCN/C(=N\Cc1nnc(C)n1C)NCCOC.
What is the InChIKey of 1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methoxyethyl)guanidine?
The InChIKey is PLHYJVAWNSMPMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N6O/c1-5-6-7-14-13(15-8-9-20-4)16-10-12-18-17-11(2)19(12)3/h5-10H2,1-4H3,(H2,14,15,16).
What are the key properties of 1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methoxyethyl)guanidine?
1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methoxyethyl)guanidine has a molecular weight of 282.39 g/mol, XLogP of 0.61, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methoxyethyl)guanidine is sourced from PubChem (CID 110940684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).