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

C20H23N5O3 — CID 2237034

IUPAC1-[3,5-bis[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]ethanone
SMILESCOc1ccc(CNc2nc(NCc3ccc(OC)cc3)n(C(C)=O)n2)cc1
InChIInChI=1S/C20H23N5O3/c1-14(26)25-20(22-13-16-6-10-18(28-3)11-7-16)23-19(24-25)21-12-15-4-8-17(27-2)9-5-15/h4-11H,12-13H2,1-3H3,(H2,21,22,23,24)
InChIKeyJJLAKTMPIXYTPI-UHFFFAOYSA-N
MW381.44 g/mol
LogP3.18
Rot. Bonds8

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

1-[3,5-bis[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]ethanone (PubChem CID 2237034) has the molecular formula C20H23N5O3 and a molecular weight of 381.44 g/mol. Its IUPAC name is 1-[3,5-bis[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[3,5-bis[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]ethanone
PubChem CID2237034
Molecular FormulaC20H23N5O3
Molecular Weight381.44 g/mol
Exact Mass381.18
IUPAC Name1-[3,5-bis[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]ethanone
SMILESCOc1ccc(CNc2nc(NCc3ccc(OC)cc3)n(C(C)=O)n2)cc1
InChIInChI=1S/C20H23N5O3/c1-14(26)25-20(22-13-16-6-10-18(28-3)11-7-16)23-19(24-25)21-12-15-4-8-17(27-2)9-5-15/h4-11H,12-13H2,1-3H3,(H2,21,22,23,24)
InChIKeyJJLAKTMPIXYTPI-UHFFFAOYSA-N
XLogP3.18
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]ethanone?
The IUPAC name of 1-[3,5-bis[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]ethanone (CID 2237034) is 1-[3,5-bis[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]ethanone.
What is the SMILES notation for 1-[3,5-bis[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]ethanone?
The canonical SMILES for 1-[3,5-bis[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]ethanone is COc1ccc(CNc2nc(NCc3ccc(OC)cc3)n(C(C)=O)n2)cc1.
What is the InChIKey of 1-[3,5-bis[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]ethanone?
The InChIKey is JJLAKTMPIXYTPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3/c1-14(26)25-20(22-13-16-6-10-18(28-3)11-7-16)23-19(24-25)21-12-15-4-8-17(27-2)9-5-15/h4-11H,12-13H2,1-3H3,(H2,21,22,23,24).
What are the key properties of 1-[3,5-bis[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]ethanone?
1-[3,5-bis[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]ethanone has a molecular weight of 381.44 g/mol, XLogP of 3.18, 8 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-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]ethanone is sourced from PubChem (CID 2237034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).