[5-amino-3-(1,3-benzodioxol-5-ylamino)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone

C19H19N5O6 — CID 118708616

IUPAC[5-amino-3-(1,3-benzodioxol-5-ylamino)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)n2nc(Nc3ccc4c(c3)OCO4)nc2N)cc(OC)c1OC
InChIInChI=1S/C19H19N5O6/c1-26-14-6-10(7-15(27-2)16(14)28-3)17(25)24-18(20)22-19(23-24)21-11-4-5-12-13(8-11)30-9-29-12/h4-8H,9H2,1-3H3,(H3,20,21,22,23)
InChIKeyRCXWHRNIOCTDSX-UHFFFAOYSA-N
MW413.39 g/mol
LogP2.05
Rot. Bonds6

About [5-amino-3-(1,3-benzodioxol-5-ylamino)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone

[5-amino-3-(1,3-benzodioxol-5-ylamino)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 118708616) has the molecular formula C19H19N5O6 and a molecular weight of 413.39 g/mol. Its IUPAC name is [5-amino-3-(1,3-benzodioxol-5-ylamino)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name[5-amino-3-(1,3-benzodioxol-5-ylamino)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone
PubChem CID118708616
Molecular FormulaC19H19N5O6
Molecular Weight413.39 g/mol
Exact Mass413.13
IUPAC Name[5-amino-3-(1,3-benzodioxol-5-ylamino)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)n2nc(Nc3ccc4c(c3)OCO4)nc2N)cc(OC)c1OC
InChIInChI=1S/C19H19N5O6/c1-26-14-6-10(7-15(27-2)16(14)28-3)17(25)24-18(20)22-19(23-24)21-11-4-5-12-13(8-11)30-9-29-12/h4-8H,9H2,1-3H3,(H3,20,21,22,23)
InChIKeyRCXWHRNIOCTDSX-UHFFFAOYSA-N
XLogP2.05
TPSA131.98 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.39
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of [5-amino-3-(1,3-benzodioxol-5-ylamino)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The IUPAC name of [5-amino-3-(1,3-benzodioxol-5-ylamino)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone (CID 118708616) is [5-amino-3-(1,3-benzodioxol-5-ylamino)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for [5-amino-3-(1,3-benzodioxol-5-ylamino)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for [5-amino-3-(1,3-benzodioxol-5-ylamino)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone is COc1cc(C(=O)n2nc(Nc3ccc4c(c3)OCO4)nc2N)cc(OC)c1OC.
What is the InChIKey of [5-amino-3-(1,3-benzodioxol-5-ylamino)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The InChIKey is RCXWHRNIOCTDSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O6/c1-26-14-6-10(7-15(27-2)16(14)28-3)17(25)24-18(20)22-19(23-24)21-11-4-5-12-13(8-11)30-9-29-12/h4-8H,9H2,1-3H3,(H3,20,21,22,23).
What are the key properties of [5-amino-3-(1,3-benzodioxol-5-ylamino)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
[5-amino-3-(1,3-benzodioxol-5-ylamino)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 413.39 g/mol, XLogP of 2.05, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-3-(1,3-benzodioxol-5-ylamino)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 118708616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).