4-cyclopropyl-1-methylimidazole;5-cyclopropyl-2-methyltetrazole;3-cyclopropyl-1-methyl-1,2,4-triazole;4-cyclopropyl-1-methyltriazole;methane

C28H52N12 — CID 157203644

IUPAC4-cyclopropyl-1-methylimidazole;5-cyclopropyl-2-methyltetrazole;3-cyclopropyl-1-methyl-1,2,4-triazole;4-cyclopropyl-1-methyltriazole;methane
SMILESC.C.C.C.Cn1cc(C2CC2)nn1.Cn1cnc(C2CC2)c1.Cn1cnc(C2CC2)n1.Cn1nnc(C2CC2)n1
InChIInChI=1S/C7H10N2.2C6H9N3.C5H8N4.4CH4/c1-9-4-7(8-5-9)6-2-3-6;1-9-4-7-6(8-9)5-2-3-5;1-9-4-6(7-8-9)5-2-3-5;1-9-7-5(6-8-9)4-2-3-4;;;;/h4-6H,2-3H2,1H3;2*4-5H,2-3H2,1H3;4H,2-3H2,1H3;4*1H4
InChIKeyARCBFGUPVSDXDJ-UHFFFAOYSA-N
MW556.81 g/mol
LogP5.31
Rot. Bonds4

About 4-cyclopropyl-1-methylimidazole;5-cyclopropyl-2-methyltetrazole;3-cyclopropyl-1-methyl-1,2,4-triazole;4-cyclopropyl-1-methyltriazole;methane

4-cyclopropyl-1-methylimidazole;5-cyclopropyl-2-methyltetrazole;3-cyclopropyl-1-methyl-1,2,4-triazole;4-cyclopropyl-1-methyltriazole;methane (PubChem CID 157203644) has the molecular formula C28H52N12 and a molecular weight of 556.81 g/mol. Its IUPAC name is 4-cyclopropyl-1-methylimidazole;5-cyclopropyl-2-methyltetrazole;3-cyclopropyl-1-methyl-1,2,4-triazole;4-cyclopropyl-1-methyltriazole;methane.

Molecular Properties

Compound Name4-cyclopropyl-1-methylimidazole;5-cyclopropyl-2-methyltetrazole;3-cyclopropyl-1-methyl-1,2,4-triazole;4-cyclopropyl-1-methyltriazole;methane
PubChem CID157203644
Molecular FormulaC28H52N12
Molecular Weight556.81 g/mol
Exact Mass556.44
IUPAC Name4-cyclopropyl-1-methylimidazole;5-cyclopropyl-2-methyltetrazole;3-cyclopropyl-1-methyl-1,2,4-triazole;4-cyclopropyl-1-methyltriazole;methane
SMILESC.C.C.C.Cn1cc(C2CC2)nn1.Cn1cnc(C2CC2)c1.Cn1cnc(C2CC2)n1.Cn1nnc(C2CC2)n1
InChIInChI=1S/C7H10N2.2C6H9N3.C5H8N4.4CH4/c1-9-4-7(8-5-9)6-2-3-6;1-9-4-7-6(8-9)5-2-3-5;1-9-4-6(7-8-9)5-2-3-5;1-9-7-5(6-8-9)4-2-3-4;;;;/h4-6H,2-3H2,1H3;2*4-5H,2-3H2,1H3;4H,2-3H2,1H3;4*1H4
InChIKeyARCBFGUPVSDXDJ-UHFFFAOYSA-N
XLogP5.31
TPSA122.84 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500556.81
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-1-methylimidazole;5-cyclopropyl-2-methyltetrazole;3-cyclopropyl-1-methyl-1,2,4-triazole;4-cyclopropyl-1-methyltriazole;methane?
The IUPAC name of 4-cyclopropyl-1-methylimidazole;5-cyclopropyl-2-methyltetrazole;3-cyclopropyl-1-methyl-1,2,4-triazole;4-cyclopropyl-1-methyltriazole;methane (CID 157203644) is 4-cyclopropyl-1-methylimidazole;5-cyclopropyl-2-methyltetrazole;3-cyclopropyl-1-methyl-1,2,4-triazole;4-cyclopropyl-1-methyltriazole;methane.
What is the SMILES notation for 4-cyclopropyl-1-methylimidazole;5-cyclopropyl-2-methyltetrazole;3-cyclopropyl-1-methyl-1,2,4-triazole;4-cyclopropyl-1-methyltriazole;methane?
The canonical SMILES for 4-cyclopropyl-1-methylimidazole;5-cyclopropyl-2-methyltetrazole;3-cyclopropyl-1-methyl-1,2,4-triazole;4-cyclopropyl-1-methyltriazole;methane is C.C.C.C.Cn1cc(C2CC2)nn1.Cn1cnc(C2CC2)c1.Cn1cnc(C2CC2)n1.Cn1nnc(C2CC2)n1.
What is the InChIKey of 4-cyclopropyl-1-methylimidazole;5-cyclopropyl-2-methyltetrazole;3-cyclopropyl-1-methyl-1,2,4-triazole;4-cyclopropyl-1-methyltriazole;methane?
The InChIKey is ARCBFGUPVSDXDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2.2C6H9N3.C5H8N4.4CH4/c1-9-4-7(8-5-9)6-2-3-6;1-9-4-7-6(8-9)5-2-3-5;1-9-4-6(7-8-9)5-2-3-5;1-9-7-5(6-8-9)4-2-3-4;;;;/h4-6H,2-3H2,1H3;2*4-5H,2-3H2,1H3;4H,2-3H2,1H3;4*1H4.
What are the key properties of 4-cyclopropyl-1-methylimidazole;5-cyclopropyl-2-methyltetrazole;3-cyclopropyl-1-methyl-1,2,4-triazole;4-cyclopropyl-1-methyltriazole;methane?
4-cyclopropyl-1-methylimidazole;5-cyclopropyl-2-methyltetrazole;3-cyclopropyl-1-methyl-1,2,4-triazole;4-cyclopropyl-1-methyltriazole;methane has a molecular weight of 556.81 g/mol, XLogP of 5.31, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-1-methylimidazole;5-cyclopropyl-2-methyltetrazole;3-cyclopropyl-1-methyl-1,2,4-triazole;4-cyclopropyl-1-methyltriazole;methane is sourced from PubChem (CID 157203644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).