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

C12H24N6O — CID 111513068

IUPAC1-(1-methoxypropan-2-yl)-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine
SMILESC/N=C(/NCCCCn1cnnc1)NC(C)COC
InChIInChI=1S/C12H24N6O/c1-11(8-19-3)17-12(13-2)14-6-4-5-7-18-9-15-16-10-18/h9-11H,4-8H2,1-3H3,(H2,13,14,17)
InChIKeyQKDXUTOIDUXUOQ-UHFFFAOYSA-N
MW268.37 g/mol
LogP0.26
Rot. Bonds8

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

1-(1-methoxypropan-2-yl)-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine (PubChem CID 111513068) has the molecular formula C12H24N6O and a molecular weight of 268.37 g/mol. Its IUPAC name is 1-(1-methoxypropan-2-yl)-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine.

Molecular Properties

Compound Name1-(1-methoxypropan-2-yl)-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine
PubChem CID111513068
Molecular FormulaC12H24N6O
Molecular Weight268.37 g/mol
Exact Mass268.20
IUPAC Name1-(1-methoxypropan-2-yl)-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine
SMILESC/N=C(/NCCCCn1cnnc1)NC(C)COC
InChIInChI=1S/C12H24N6O/c1-11(8-19-3)17-12(13-2)14-6-4-5-7-18-9-15-16-10-18/h9-11H,4-8H2,1-3H3,(H2,13,14,17)
InChIKeyQKDXUTOIDUXUOQ-UHFFFAOYSA-N
XLogP0.26
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.37
LogP ≤ 50.26
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

1-(1-methoxypropan-2-yl)-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111513067
2-methyl-1-(3-methylbutan-2-yl)-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine
CID 111509877
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111509822
1-(1-methoxypropan-2-yl)-2-methyl-3-(4-methylpentyl)guanidine
CID 111236637
1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111513367
1-(2-methoxyethyl)-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
CID 111237010
1-[7-(dimethylamino)heptyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
CID 111234938
1-(cyclopropylmethyl)-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine
CID 111530881
2-methyl-1-[1-(2-methylphenyl)ethyl]-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111515774
2-methyl-1-(2-phenylpropyl)-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111516440
2-methyl-1-[1-[4-(2-methylpropyl)phenyl]ethyl]-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111514755
2-methyl-1-[4-(1,2,4-triazol-4-yl)butyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111985350

Frequently Asked Questions

What is the IUPAC name of 1-(1-methoxypropan-2-yl)-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine?
The IUPAC name of 1-(1-methoxypropan-2-yl)-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine (CID 111513068) is 1-(1-methoxypropan-2-yl)-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine.
What is the SMILES notation for 1-(1-methoxypropan-2-yl)-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine?
The canonical SMILES for 1-(1-methoxypropan-2-yl)-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine is C/N=C(/NCCCCn1cnnc1)NC(C)COC.
What is the InChIKey of 1-(1-methoxypropan-2-yl)-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine?
The InChIKey is QKDXUTOIDUXUOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N6O/c1-11(8-19-3)17-12(13-2)14-6-4-5-7-18-9-15-16-10-18/h9-11H,4-8H2,1-3H3,(H2,13,14,17).
What are the key properties of 1-(1-methoxypropan-2-yl)-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine?
1-(1-methoxypropan-2-yl)-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine has a molecular weight of 268.37 g/mol, XLogP of 0.26, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methoxypropan-2-yl)-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine is sourced from PubChem (CID 111513068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).