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

C19H21N5O5 — CID 118708612

IUPAC[5-amino-3-(3-methoxyanilino)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cccc(Nc2nc(N)n(C(=O)c3cc(OC)c(OC)c(OC)c3)n2)c1
InChIInChI=1S/C19H21N5O5/c1-26-13-7-5-6-12(10-13)21-19-22-18(20)24(23-19)17(25)11-8-14(27-2)16(29-4)15(9-11)28-3/h5-10H,1-4H3,(H3,20,21,22,23)
InChIKeyDZFZIWWTQOYELZ-UHFFFAOYSA-N
MW399.41 g/mol
LogP2.33
Rot. Bonds7

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

[5-amino-3-(3-methoxyanilino)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 118708612) has the molecular formula C19H21N5O5 and a molecular weight of 399.41 g/mol. Its IUPAC name is [5-amino-3-(3-methoxyanilino)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name[5-amino-3-(3-methoxyanilino)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone
PubChem CID118708612
Molecular FormulaC19H21N5O5
Molecular Weight399.41 g/mol
Exact Mass399.15
IUPAC Name[5-amino-3-(3-methoxyanilino)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cccc(Nc2nc(N)n(C(=O)c3cc(OC)c(OC)c(OC)c3)n2)c1
InChIInChI=1S/C19H21N5O5/c1-26-13-7-5-6-12(10-13)21-19-22-18(20)24(23-19)17(25)11-8-14(27-2)16(29-4)15(9-11)28-3/h5-10H,1-4H3,(H3,20,21,22,23)
InChIKeyDZFZIWWTQOYELZ-UHFFFAOYSA-N
XLogP2.33
TPSA122.75 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.41
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [5-amino-3-(3-methoxyanilino)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The IUPAC name of [5-amino-3-(3-methoxyanilino)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone (CID 118708612) is [5-amino-3-(3-methoxyanilino)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for [5-amino-3-(3-methoxyanilino)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for [5-amino-3-(3-methoxyanilino)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone is COc1cccc(Nc2nc(N)n(C(=O)c3cc(OC)c(OC)c(OC)c3)n2)c1.
What is the InChIKey of [5-amino-3-(3-methoxyanilino)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The InChIKey is DZFZIWWTQOYELZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O5/c1-26-13-7-5-6-12(10-13)21-19-22-18(20)24(23-19)17(25)11-8-14(27-2)16(29-4)15(9-11)28-3/h5-10H,1-4H3,(H3,20,21,22,23).
What are the key properties of [5-amino-3-(3-methoxyanilino)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
[5-amino-3-(3-methoxyanilino)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 399.41 g/mol, XLogP of 2.33, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-3-(3-methoxyanilino)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 118708612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).