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

C21H25N5O3 — CID 1258314

IUPAC1-[3,5-bis[(2-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]propan-1-one
SMILESCCC(=O)n1nc(NCc2ccccc2OC)nc1NCc1ccccc1OC
InChIInChI=1S/C21H25N5O3/c1-4-19(27)26-21(23-14-16-10-6-8-12-18(16)29-3)24-20(25-26)22-13-15-9-5-7-11-17(15)28-2/h5-12H,4,13-14H2,1-3H3,(H2,22,23,24,25)
InChIKeyLGSFVJYMAYAFSZ-UHFFFAOYSA-N
MW395.46 g/mol
LogP3.57
Rot. Bonds9

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

1-[3,5-bis[(2-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]propan-1-one (PubChem CID 1258314) has the molecular formula C21H25N5O3 and a molecular weight of 395.46 g/mol. Its IUPAC name is 1-[3,5-bis[(2-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[3,5-bis[(2-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]propan-1-one
PubChem CID1258314
Molecular FormulaC21H25N5O3
Molecular Weight395.46 g/mol
Exact Mass395.20
IUPAC Name1-[3,5-bis[(2-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]propan-1-one
SMILESCCC(=O)n1nc(NCc2ccccc2OC)nc1NCc1ccccc1OC
InChIInChI=1S/C21H25N5O3/c1-4-19(27)26-21(23-14-16-10-6-8-12-18(16)29-3)24-20(25-26)22-13-15-9-5-7-11-17(15)28-2/h5-12H,4,13-14H2,1-3H3,(H2,22,23,24,25)
InChIKeyLGSFVJYMAYAFSZ-UHFFFAOYSA-N
XLogP3.57
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[3,5-bis[(2-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis[(2-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]propan-1-one?
The IUPAC name of 1-[3,5-bis[(2-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]propan-1-one (CID 1258314) is 1-[3,5-bis[(2-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]propan-1-one.
What is the SMILES notation for 1-[3,5-bis[(2-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]propan-1-one?
The canonical SMILES for 1-[3,5-bis[(2-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]propan-1-one is CCC(=O)n1nc(NCc2ccccc2OC)nc1NCc1ccccc1OC.
What is the InChIKey of 1-[3,5-bis[(2-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]propan-1-one?
The InChIKey is LGSFVJYMAYAFSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3/c1-4-19(27)26-21(23-14-16-10-6-8-12-18(16)29-3)24-20(25-26)22-13-15-9-5-7-11-17(15)28-2/h5-12H,4,13-14H2,1-3H3,(H2,22,23,24,25).
What are the key properties of 1-[3,5-bis[(2-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]propan-1-one?
1-[3,5-bis[(2-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]propan-1-one has a molecular weight of 395.46 g/mol, XLogP of 3.57, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis[(2-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]propan-1-one is sourced from PubChem (CID 1258314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).