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

C22H27N5O3 — CID 2236561

IUPAC1-[3,5-bis[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]butan-1-one
SMILESCCCC(=O)n1nc(NCc2ccc(OC)cc2)nc1NCc1ccc(OC)cc1
InChIInChI=1S/C22H27N5O3/c1-4-5-20(28)27-22(24-15-17-8-12-19(30-3)13-9-17)25-21(26-27)23-14-16-6-10-18(29-2)11-7-16/h6-13H,4-5,14-15H2,1-3H3,(H2,23,24,25,26)
InChIKeyDEXPRKUPQKVGCR-UHFFFAOYSA-N
MW409.49 g/mol
LogP3.96
Rot. Bonds10

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

1-[3,5-bis[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]butan-1-one (PubChem CID 2236561) has the molecular formula C22H27N5O3 and a molecular weight of 409.49 g/mol. Its IUPAC name is 1-[3,5-bis[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[3,5-bis[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]butan-1-one
PubChem CID2236561
Molecular FormulaC22H27N5O3
Molecular Weight409.49 g/mol
Exact Mass409.21
IUPAC Name1-[3,5-bis[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]butan-1-one
SMILESCCCC(=O)n1nc(NCc2ccc(OC)cc2)nc1NCc1ccc(OC)cc1
InChIInChI=1S/C22H27N5O3/c1-4-5-20(28)27-22(24-15-17-8-12-19(30-3)13-9-17)25-21(26-27)23-14-16-6-10-18(29-2)11-7-16/h6-13H,4-5,14-15H2,1-3H3,(H2,23,24,25,26)
InChIKeyDEXPRKUPQKVGCR-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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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]butan-1-one?
The IUPAC name of 1-[3,5-bis[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]butan-1-one (CID 2236561) is 1-[3,5-bis[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]butan-1-one.
What is the SMILES notation for 1-[3,5-bis[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]butan-1-one?
The canonical SMILES for 1-[3,5-bis[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]butan-1-one is CCCC(=O)n1nc(NCc2ccc(OC)cc2)nc1NCc1ccc(OC)cc1.
What is the InChIKey of 1-[3,5-bis[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]butan-1-one?
The InChIKey is DEXPRKUPQKVGCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3/c1-4-5-20(28)27-22(24-15-17-8-12-19(30-3)13-9-17)25-21(26-27)23-14-16-6-10-18(29-2)11-7-16/h6-13H,4-5,14-15H2,1-3H3,(H2,23,24,25,26).
What are the key properties of 1-[3,5-bis[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]butan-1-one?
1-[3,5-bis[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]butan-1-one 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-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]butan-1-one is sourced from PubChem (CID 2236561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).