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

C20H22N4O2 — CID 91787662

IUPAC3-[4-methyl-5-[(3-phenoxyphenoxy)methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine
SMILESCn1c(COc2cccc(Oc3ccccc3)c2)nnc1C1CC(N)C1
InChIInChI=1S/C20H22N4O2/c1-24-19(22-23-20(24)14-10-15(21)11-14)13-25-17-8-5-9-18(12-17)26-16-6-3-2-4-7-16/h2-9,12,14-15H,10-11,13,21H2,1H3
InChIKeyLAKOIZHMNGQVSZ-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.39
Rot. Bonds6

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

3-[4-methyl-5-[(3-phenoxyphenoxy)methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine (PubChem CID 91787662) has the molecular formula C20H22N4O2 and a molecular weight of 350.42 g/mol. Its IUPAC name is 3-[4-methyl-5-[(3-phenoxyphenoxy)methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine.

Molecular Properties

Compound Name3-[4-methyl-5-[(3-phenoxyphenoxy)methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine
PubChem CID91787662
Molecular FormulaC20H22N4O2
Molecular Weight350.42 g/mol
Exact Mass350.17
IUPAC Name3-[4-methyl-5-[(3-phenoxyphenoxy)methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine
SMILESCn1c(COc2cccc(Oc3ccccc3)c2)nnc1C1CC(N)C1
InChIInChI=1S/C20H22N4O2/c1-24-19(22-23-20(24)14-10-15(21)11-14)13-25-17-8-5-9-18(12-17)26-16-6-3-2-4-7-16/h2-9,12,14-15H,10-11,13,21H2,1H3
InChIKeyLAKOIZHMNGQVSZ-UHFFFAOYSA-N
XLogP3.39
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-methyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]cyclohexan-1-amine
CID 138484982
4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]cyclohexan-1-amine
CID 138481351
3-[5-[[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutan-1-amine
CID 91762924
3-[5-[[3-(3-ethylphenoxy)azetidin-1-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutan-1-amine
CID 91767851
4-[1-[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]cyclohexyl]pyrazol-4-yl]cyclohexan-1-amine
CID 138485174
tert-butyl N-[4-[4-methyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]cyclohexyl]carbamate
CID 138484984
3-[4-methyl-5-[[methyl-[(3-phenyl-1H-pyrazol-5-yl)methyl]amino]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine
CID 91777665
3-[4-ethyl-5-[(6-methyl-3-pyridinyl)oxymethyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine
CID 91781413
3-[4-methyl-5-[(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine
CID 91769754
3-[4-(2-methoxyethyl)-5-[(2-methyl-1,3-benzoxazol-6-yl)oxymethyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine
CID 91767780
3-cyclopropyl-4-methyl-5-[(4-pyrazol-1-ylphenoxy)methyl]-1,2,4-triazole
CID 75522065
1-[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]propan-2-amine
CID 54929076

Frequently Asked Questions

What is the IUPAC name of 3-[4-methyl-5-[(3-phenoxyphenoxy)methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine?
The IUPAC name of 3-[4-methyl-5-[(3-phenoxyphenoxy)methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine (CID 91787662) is 3-[4-methyl-5-[(3-phenoxyphenoxy)methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine.
What is the SMILES notation for 3-[4-methyl-5-[(3-phenoxyphenoxy)methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine?
The canonical SMILES for 3-[4-methyl-5-[(3-phenoxyphenoxy)methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine is Cn1c(COc2cccc(Oc3ccccc3)c2)nnc1C1CC(N)C1.
What is the InChIKey of 3-[4-methyl-5-[(3-phenoxyphenoxy)methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine?
The InChIKey is LAKOIZHMNGQVSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2/c1-24-19(22-23-20(24)14-10-15(21)11-14)13-25-17-8-5-9-18(12-17)26-16-6-3-2-4-7-16/h2-9,12,14-15H,10-11,13,21H2,1H3.
What are the key properties of 3-[4-methyl-5-[(3-phenoxyphenoxy)methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine?
3-[4-methyl-5-[(3-phenoxyphenoxy)methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine has a molecular weight of 350.42 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methyl-5-[(3-phenoxyphenoxy)methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine is sourced from PubChem (CID 91787662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).