1-[3,5-bis[(3,4-dimethoxyphenyl)methylamino]-1,2,4-triazol-1-yl]propan-1-one

C23H29N5O5 — CID 2236909

IUPAC1-[3,5-bis[(3,4-dimethoxyphenyl)methylamino]-1,2,4-triazol-1-yl]propan-1-one
SMILESCCC(=O)n1nc(NCc2ccc(OC)c(OC)c2)nc1NCc1ccc(OC)c(OC)c1
InChIInChI=1S/C23H29N5O5/c1-6-21(29)28-23(25-14-16-8-10-18(31-3)20(12-16)33-5)26-22(27-28)24-13-15-7-9-17(30-2)19(11-15)32-4/h7-12H,6,13-14H2,1-5H3,(H2,24,25,26,27)
InChIKeyVQMVIMWPOCSGEP-UHFFFAOYSA-N
MW455.52 g/mol
LogP3.59
Rot. Bonds11

About 1-[3,5-bis[(3,4-dimethoxyphenyl)methylamino]-1,2,4-triazol-1-yl]propan-1-one

1-[3,5-bis[(3,4-dimethoxyphenyl)methylamino]-1,2,4-triazol-1-yl]propan-1-one (PubChem CID 2236909) has the molecular formula C23H29N5O5 and a molecular weight of 455.52 g/mol. Its IUPAC name is 1-[3,5-bis[(3,4-dimethoxyphenyl)methylamino]-1,2,4-triazol-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[3,5-bis[(3,4-dimethoxyphenyl)methylamino]-1,2,4-triazol-1-yl]propan-1-one
PubChem CID2236909
Molecular FormulaC23H29N5O5
Molecular Weight455.52 g/mol
Exact Mass455.22
IUPAC Name1-[3,5-bis[(3,4-dimethoxyphenyl)methylamino]-1,2,4-triazol-1-yl]propan-1-one
SMILESCCC(=O)n1nc(NCc2ccc(OC)c(OC)c2)nc1NCc1ccc(OC)c(OC)c1
InChIInChI=1S/C23H29N5O5/c1-6-21(29)28-23(25-14-16-8-10-18(31-3)20(12-16)33-5)26-22(27-28)24-13-15-7-9-17(30-2)19(11-15)32-4/h7-12H,6,13-14H2,1-5H3,(H2,24,25,26,27)
InChIKeyVQMVIMWPOCSGEP-UHFFFAOYSA-N
XLogP3.59
TPSA108.76 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis[(3,4-dimethoxyphenyl)methylamino]-1,2,4-triazol-1-yl]propan-1-one?
The IUPAC name of 1-[3,5-bis[(3,4-dimethoxyphenyl)methylamino]-1,2,4-triazol-1-yl]propan-1-one (CID 2236909) is 1-[3,5-bis[(3,4-dimethoxyphenyl)methylamino]-1,2,4-triazol-1-yl]propan-1-one.
What is the SMILES notation for 1-[3,5-bis[(3,4-dimethoxyphenyl)methylamino]-1,2,4-triazol-1-yl]propan-1-one?
The canonical SMILES for 1-[3,5-bis[(3,4-dimethoxyphenyl)methylamino]-1,2,4-triazol-1-yl]propan-1-one is CCC(=O)n1nc(NCc2ccc(OC)c(OC)c2)nc1NCc1ccc(OC)c(OC)c1.
What is the InChIKey of 1-[3,5-bis[(3,4-dimethoxyphenyl)methylamino]-1,2,4-triazol-1-yl]propan-1-one?
The InChIKey is VQMVIMWPOCSGEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O5/c1-6-21(29)28-23(25-14-16-8-10-18(31-3)20(12-16)33-5)26-22(27-28)24-13-15-7-9-17(30-2)19(11-15)32-4/h7-12H,6,13-14H2,1-5H3,(H2,24,25,26,27).
What are the key properties of 1-[3,5-bis[(3,4-dimethoxyphenyl)methylamino]-1,2,4-triazol-1-yl]propan-1-one?
1-[3,5-bis[(3,4-dimethoxyphenyl)methylamino]-1,2,4-triazol-1-yl]propan-1-one has a molecular weight of 455.52 g/mol, XLogP of 3.59, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis[(3,4-dimethoxyphenyl)methylamino]-1,2,4-triazol-1-yl]propan-1-one is sourced from PubChem (CID 2236909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).