2-methyl-1-(3-methylbutan-2-yl)-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine

C13H26N6 — CID 111509877

IUPAC2-methyl-1-(3-methylbutan-2-yl)-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine
SMILESC/N=C(/NCCCCn1cnnc1)NC(C)C(C)C
InChIInChI=1S/C13H26N6/c1-11(2)12(3)18-13(14-4)15-7-5-6-8-19-9-16-17-10-19/h9-12H,5-8H2,1-4H3,(H2,14,15,18)
InChIKeyOAXKBOSJLYXPDZ-UHFFFAOYSA-N
MW266.39 g/mol
LogP1.27
Rot. Bonds7

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

2-methyl-1-(3-methylbutan-2-yl)-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine (PubChem CID 111509877) has the molecular formula C13H26N6 and a molecular weight of 266.39 g/mol. Its IUPAC name is 2-methyl-1-(3-methylbutan-2-yl)-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(3-methylbutan-2-yl)-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine
PubChem CID111509877
Molecular FormulaC13H26N6
Molecular Weight266.39 g/mol
Exact Mass266.22
IUPAC Name2-methyl-1-(3-methylbutan-2-yl)-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine
SMILESC/N=C(/NCCCCn1cnnc1)NC(C)C(C)C
InChIInChI=1S/C13H26N6/c1-11(2)12(3)18-13(14-4)15-7-5-6-8-19-9-16-17-10-19/h9-12H,5-8H2,1-4H3,(H2,14,15,18)
InChIKeyOAXKBOSJLYXPDZ-UHFFFAOYSA-N
XLogP1.27
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 ≤ 51.27
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-(1-methoxypropan-2-yl)-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine
CID 111513068
1-(1-methoxypropan-2-yl)-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111513067
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111509822
1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111513367
2-methyl-1-[1-(2-methylphenyl)ethyl]-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111515774
2-methyl-1-[1-[4-(2-methylpropyl)phenyl]ethyl]-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111514755
1-(cyclopropylmethyl)-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine
CID 111530881
2-methyl-1-[4-(1,2,4-triazol-4-yl)butyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111985350
2-methyl-1-(2-phenylpropyl)-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111516440
2-methyl-1-(3-phenylpropyl)-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine
CID 111512202
2-methyl-1-(3-pyrazol-1-ylpropyl)-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111530994
1-[(4-fluorophenyl)methyl]-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine
CID 111512976

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(3-methylbutan-2-yl)-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine?
The IUPAC name of 2-methyl-1-(3-methylbutan-2-yl)-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine (CID 111509877) is 2-methyl-1-(3-methylbutan-2-yl)-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine.
What is the SMILES notation for 2-methyl-1-(3-methylbutan-2-yl)-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine?
The canonical SMILES for 2-methyl-1-(3-methylbutan-2-yl)-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine is C/N=C(/NCCCCn1cnnc1)NC(C)C(C)C.
What is the InChIKey of 2-methyl-1-(3-methylbutan-2-yl)-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine?
The InChIKey is OAXKBOSJLYXPDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N6/c1-11(2)12(3)18-13(14-4)15-7-5-6-8-19-9-16-17-10-19/h9-12H,5-8H2,1-4H3,(H2,14,15,18).
What are the key properties of 2-methyl-1-(3-methylbutan-2-yl)-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine?
2-methyl-1-(3-methylbutan-2-yl)-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine has a molecular weight of 266.39 g/mol, XLogP of 1.27, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(3-methylbutan-2-yl)-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine is sourced from PubChem (CID 111509877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).