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

C14H26N6 — CID 111868516

IUPAC1-butyl-3-(cyclopropylmethyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESCCCCN/C(=N\Cc1nnc(C)n1C)NCC1CC1
InChIInChI=1S/C14H26N6/c1-4-5-8-15-14(16-9-12-6-7-12)17-10-13-19-18-11(2)20(13)3/h12H,4-10H2,1-3H3,(H2,15,16,17)
InChIKeyCPXGXEPUUAZHMA-UHFFFAOYSA-N
MW278.40 g/mol
LogP1.37
Rot. Bonds7

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

1-butyl-3-(cyclopropylmethyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine (PubChem CID 111868516) has the molecular formula C14H26N6 and a molecular weight of 278.40 g/mol. Its IUPAC name is 1-butyl-3-(cyclopropylmethyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-butyl-3-(cyclopropylmethyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine
PubChem CID111868516
Molecular FormulaC14H26N6
Molecular Weight278.40 g/mol
Exact Mass278.22
IUPAC Name1-butyl-3-(cyclopropylmethyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESCCCCN/C(=N\Cc1nnc(C)n1C)NCC1CC1
InChIInChI=1S/C14H26N6/c1-4-5-8-15-14(16-9-12-6-7-12)17-10-13-19-18-11(2)20(13)3/h12H,4-10H2,1-3H3,(H2,15,16,17)
InChIKeyCPXGXEPUUAZHMA-UHFFFAOYSA-N
XLogP1.37
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 51.37
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-butyl-3-[3-(cyclopropylmethoxy)propyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111390861
1-butyl-3-[3-(cyclopropylmethoxy)propyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111390860
1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methoxyethyl)guanidine
CID 110940684
1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111644008
N-[2-[[N-butyl-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111927291
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-pentylguanidine
CID 111129097
1-(3-cyclopentylpropyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethylguanidine
CID 111946943
1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(7-methyloctyl)guanidine
CID 111204896
1-[2-(2-butoxyethoxy)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethylguanidine
CID 111693390
1-[3-(cyclopropylmethoxy)propyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-methylsulfanylpropyl)guanidine;hydroiodide
CID 111843213
1-(3-butoxypropyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 111240746
1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111928931

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(cyclopropylmethyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine?
The IUPAC name of 1-butyl-3-(cyclopropylmethyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine (CID 111868516) is 1-butyl-3-(cyclopropylmethyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine.
What is the SMILES notation for 1-butyl-3-(cyclopropylmethyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine?
The canonical SMILES for 1-butyl-3-(cyclopropylmethyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine is CCCCN/C(=N\Cc1nnc(C)n1C)NCC1CC1.
What is the InChIKey of 1-butyl-3-(cyclopropylmethyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine?
The InChIKey is CPXGXEPUUAZHMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N6/c1-4-5-8-15-14(16-9-12-6-7-12)17-10-13-19-18-11(2)20(13)3/h12H,4-10H2,1-3H3,(H2,15,16,17).
What are the key properties of 1-butyl-3-(cyclopropylmethyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine?
1-butyl-3-(cyclopropylmethyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine has a molecular weight of 278.40 g/mol, XLogP of 1.37, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(cyclopropylmethyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine is sourced from PubChem (CID 111868516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).