1-[3,5-bis[(4-ethoxyphenyl)methylamino]-1,2,4-triazol-1-yl]ethanone

C22H27N5O3 — CID 7326566

IUPAC1-[3,5-bis[(4-ethoxyphenyl)methylamino]-1,2,4-triazol-1-yl]ethanone
SMILESCCOc1ccc(CNc2nc(NCc3ccc(OCC)cc3)n(C(C)=O)n2)cc1
InChIInChI=1S/C22H27N5O3/c1-4-29-19-10-6-17(7-11-19)14-23-21-25-22(27(26-21)16(3)28)24-15-18-8-12-20(13-9-18)30-5-2/h6-13H,4-5,14-15H2,1-3H3,(H2,23,24,25,26)
InChIKeyXDCZVIBGLCDNDU-UHFFFAOYSA-N
MW409.49 g/mol
LogP3.96
Rot. Bonds10

About 1-[3,5-bis[(4-ethoxyphenyl)methylamino]-1,2,4-triazol-1-yl]ethanone

1-[3,5-bis[(4-ethoxyphenyl)methylamino]-1,2,4-triazol-1-yl]ethanone (PubChem CID 7326566) has the molecular formula C22H27N5O3 and a molecular weight of 409.49 g/mol. Its IUPAC name is 1-[3,5-bis[(4-ethoxyphenyl)methylamino]-1,2,4-triazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[3,5-bis[(4-ethoxyphenyl)methylamino]-1,2,4-triazol-1-yl]ethanone
PubChem CID7326566
Molecular FormulaC22H27N5O3
Molecular Weight409.49 g/mol
Exact Mass409.21
IUPAC Name1-[3,5-bis[(4-ethoxyphenyl)methylamino]-1,2,4-triazol-1-yl]ethanone
SMILESCCOc1ccc(CNc2nc(NCc3ccc(OCC)cc3)n(C(C)=O)n2)cc1
InChIInChI=1S/C22H27N5O3/c1-4-29-19-10-6-17(7-11-19)14-23-21-25-22(27(26-21)16(3)28)24-15-18-8-12-20(13-9-18)30-5-2/h6-13H,4-5,14-15H2,1-3H3,(H2,23,24,25,26)
InChIKeyXDCZVIBGLCDNDU-UHFFFAOYSA-N
XLogP3.96
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-[3,5-bis[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-2-methoxyethanone
CID 1258302
1-[3,5-bis[(4-methylphenyl)methylamino]-1,2,4-triazol-1-yl]butan-1-one
CID 7326555
[3,5-bis[(4-methylphenyl)methylamino]-1,2,4-triazol-1-yl]-(4-methylphenyl)methanone
CID 7325545
N-[(4-ethoxyphenyl)methyl]-4-methyl-1,2,4-triazol-3-amine
CID 126806210
3-[(4-ethoxyphenyl)methylamino]-1-methylpyrazole-5-carboxamide
CID 122168188
N,N'-bis[(4-ethoxyphenyl)methyl]oxamide
CID 125144939
[3,5-bis(benzylamino)-1,2,4-triazol-1-yl]-(2-methylphenyl)methanone
CID 7333806
N-[(4-ethoxyphenyl)methyl]-3-oxobutanamide
CID 115176377
5-(4-ethoxyphenyl)-1-methyl-N-[(4-methylphenyl)methyl]imidazol-2-amine;oxalic acid
CID 163326916
2-[(4-ethoxyphenyl)methylamino]-2-methylpropanoic acid
CID 65263874
1-[3,5-bis[(4-chlorophenyl)methylamino]-1,2,4-triazol-1-yl]-2-phenylethanone
CID 51361910
N-[(4-ethoxyphenyl)methyl]-1,3,5-trimethylpyrazol-4-amine
CID 28664320

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis[(4-ethoxyphenyl)methylamino]-1,2,4-triazol-1-yl]ethanone?
The IUPAC name of 1-[3,5-bis[(4-ethoxyphenyl)methylamino]-1,2,4-triazol-1-yl]ethanone (CID 7326566) is 1-[3,5-bis[(4-ethoxyphenyl)methylamino]-1,2,4-triazol-1-yl]ethanone.
What is the SMILES notation for 1-[3,5-bis[(4-ethoxyphenyl)methylamino]-1,2,4-triazol-1-yl]ethanone?
The canonical SMILES for 1-[3,5-bis[(4-ethoxyphenyl)methylamino]-1,2,4-triazol-1-yl]ethanone is CCOc1ccc(CNc2nc(NCc3ccc(OCC)cc3)n(C(C)=O)n2)cc1.
What is the InChIKey of 1-[3,5-bis[(4-ethoxyphenyl)methylamino]-1,2,4-triazol-1-yl]ethanone?
The InChIKey is XDCZVIBGLCDNDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3/c1-4-29-19-10-6-17(7-11-19)14-23-21-25-22(27(26-21)16(3)28)24-15-18-8-12-20(13-9-18)30-5-2/h6-13H,4-5,14-15H2,1-3H3,(H2,23,24,25,26).
What are the key properties of 1-[3,5-bis[(4-ethoxyphenyl)methylamino]-1,2,4-triazol-1-yl]ethanone?
1-[3,5-bis[(4-ethoxyphenyl)methylamino]-1,2,4-triazol-1-yl]ethanone has a molecular weight of 409.49 g/mol, XLogP of 3.96, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis[(4-ethoxyphenyl)methylamino]-1,2,4-triazol-1-yl]ethanone is sourced from PubChem (CID 7326566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).