1-(1,3-benzodioxol-5-yl)-5-[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]pentan-3-one

C25H23N3O4 — CID 90366900

IUPAC1-(1,3-benzodioxol-5-yl)-5-[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]pentan-3-one
SMILESO=C(CCc1ccc2c(c1)OCO2)CCc1nnc(-c2ccccc2)n1Cc1ccco1
InChIInChI=1S/C25H23N3O4/c29-20(10-8-18-9-12-22-23(15-18)32-17-31-22)11-13-24-26-27-25(19-5-2-1-3-6-19)28(24)16-21-7-4-14-30-21/h1-7,9,12,14-15H,8,10-11,13,16-17H2
InChIKeyHMCUKKANQSBFAR-UHFFFAOYSA-N
MW429.48 g/mol
LogP4.45
Rot. Bonds9

About 1-(1,3-benzodioxol-5-yl)-5-[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]pentan-3-one

1-(1,3-benzodioxol-5-yl)-5-[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]pentan-3-one (PubChem CID 90366900) has the molecular formula C25H23N3O4 and a molecular weight of 429.48 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-5-[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]pentan-3-one.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-5-[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]pentan-3-one
PubChem CID90366900
Molecular FormulaC25H23N3O4
Molecular Weight429.48 g/mol
Exact Mass429.17
IUPAC Name1-(1,3-benzodioxol-5-yl)-5-[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]pentan-3-one
SMILESO=C(CCc1ccc2c(c1)OCO2)CCc1nnc(-c2ccccc2)n1Cc1ccco1
InChIInChI=1S/C25H23N3O4/c29-20(10-8-18-9-12-22-23(15-18)32-17-31-22)11-13-24-26-27-25(19-5-2-1-3-6-19)28(24)16-21-7-4-14-30-21/h1-7,9,12,14-15H,8,10-11,13,16-17H2
InChIKeyHMCUKKANQSBFAR-UHFFFAOYSA-N
XLogP4.45
TPSA79.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(1,3-benzodioxol-5-yl)-2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2549917
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16599930
2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 2680813
4-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylbutan-1-one
CID 2564476
2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 7212039
1-(1,3-benzodioxol-5-yl)heptan-3-one
CID 167436498
2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 16503463
4-(furan-2-ylmethyl)-3-[(4-methylphenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole
CID 2396331
2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 2400732
2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentan-3-one
CID 60514227
3-(1,3-benzodioxol-5-yl)-N-[3-(furan-2-ylmethoxymethyl)phenyl]propanamide
CID 55807106
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-3-(furan-2-yl)propanamide
CID 78801443

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-5-[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]pentan-3-one?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-5-[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]pentan-3-one (CID 90366900) is 1-(1,3-benzodioxol-5-yl)-5-[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]pentan-3-one.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-5-[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]pentan-3-one?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-5-[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]pentan-3-one is O=C(CCc1ccc2c(c1)OCO2)CCc1nnc(-c2ccccc2)n1Cc1ccco1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-5-[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]pentan-3-one?
The InChIKey is HMCUKKANQSBFAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O4/c29-20(10-8-18-9-12-22-23(15-18)32-17-31-22)11-13-24-26-27-25(19-5-2-1-3-6-19)28(24)16-21-7-4-14-30-21/h1-7,9,12,14-15H,8,10-11,13,16-17H2.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-5-[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]pentan-3-one?
1-(1,3-benzodioxol-5-yl)-5-[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]pentan-3-one has a molecular weight of 429.48 g/mol, XLogP of 4.45, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-5-[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]pentan-3-one is sourced from PubChem (CID 90366900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).