3-[5-[(4-tert-butylimidazol-1-yl)methyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutan-1-amine

C17H28N6O — CID 91762385

IUPAC3-[5-[(4-tert-butylimidazol-1-yl)methyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutan-1-amine
SMILESCOCCn1c(Cn2cnc(C(C)(C)C)c2)nnc1C1CC(N)C1
InChIInChI=1S/C17H28N6O/c1-17(2,3)14-9-22(11-19-14)10-15-20-21-16(12-7-13(18)8-12)23(15)5-6-24-4/h9,11-13H,5-8,10,18H2,1-4H3
InChIKeyPMVFMXLSKVXLCI-UHFFFAOYSA-N
MW332.45 g/mol
LogP1.67
Rot. Bonds6

About 3-[5-[(4-tert-butylimidazol-1-yl)methyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutan-1-amine

3-[5-[(4-tert-butylimidazol-1-yl)methyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutan-1-amine (PubChem CID 91762385) has the molecular formula C17H28N6O and a molecular weight of 332.45 g/mol. Its IUPAC name is 3-[5-[(4-tert-butylimidazol-1-yl)methyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutan-1-amine.

Molecular Properties

Compound Name3-[5-[(4-tert-butylimidazol-1-yl)methyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutan-1-amine
PubChem CID91762385
Molecular FormulaC17H28N6O
Molecular Weight332.45 g/mol
Exact Mass332.23
IUPAC Name3-[5-[(4-tert-butylimidazol-1-yl)methyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutan-1-amine
SMILESCOCCn1c(Cn2cnc(C(C)(C)C)c2)nnc1C1CC(N)C1
InChIInChI=1S/C17H28N6O/c1-17(2,3)14-9-22(11-19-14)10-15-20-21-16(12-7-13(18)8-12)23(15)5-6-24-4/h9,11-13H,5-8,10,18H2,1-4H3
InChIKeyPMVFMXLSKVXLCI-UHFFFAOYSA-N
XLogP1.67
TPSA83.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4-tert-butylimidazol-1-yl)methyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutan-1-amine?
The IUPAC name of 3-[5-[(4-tert-butylimidazol-1-yl)methyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutan-1-amine (CID 91762385) is 3-[5-[(4-tert-butylimidazol-1-yl)methyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutan-1-amine.
What is the SMILES notation for 3-[5-[(4-tert-butylimidazol-1-yl)methyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutan-1-amine?
The canonical SMILES for 3-[5-[(4-tert-butylimidazol-1-yl)methyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutan-1-amine is COCCn1c(Cn2cnc(C(C)(C)C)c2)nnc1C1CC(N)C1.
What is the InChIKey of 3-[5-[(4-tert-butylimidazol-1-yl)methyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutan-1-amine?
The InChIKey is PMVFMXLSKVXLCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N6O/c1-17(2,3)14-9-22(11-19-14)10-15-20-21-16(12-7-13(18)8-12)23(15)5-6-24-4/h9,11-13H,5-8,10,18H2,1-4H3.
What are the key properties of 3-[5-[(4-tert-butylimidazol-1-yl)methyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutan-1-amine?
3-[5-[(4-tert-butylimidazol-1-yl)methyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutan-1-amine has a molecular weight of 332.45 g/mol, XLogP of 1.67, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(4-tert-butylimidazol-1-yl)methyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutan-1-amine is sourced from PubChem (CID 91762385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).