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

C20H23N5O4 — CID 118708608

IUPAC[5-amino-3-(4-ethylanilino)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCCc1ccc(Nc2nc(N)n(C(=O)c3cc(OC)c(OC)c(OC)c3)n2)cc1
InChIInChI=1S/C20H23N5O4/c1-5-12-6-8-14(9-7-12)22-20-23-19(21)25(24-20)18(26)13-10-15(27-2)17(29-4)16(11-13)28-3/h6-11H,5H2,1-4H3,(H3,21,22,23,24)
InChIKeyRXQGHSLQYBVREE-UHFFFAOYSA-N
MW397.44 g/mol
LogP2.88
Rot. Bonds7

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

[5-amino-3-(4-ethylanilino)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 118708608) has the molecular formula C20H23N5O4 and a molecular weight of 397.44 g/mol. Its IUPAC name is [5-amino-3-(4-ethylanilino)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name[5-amino-3-(4-ethylanilino)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone
PubChem CID118708608
Molecular FormulaC20H23N5O4
Molecular Weight397.44 g/mol
Exact Mass397.18
IUPAC Name[5-amino-3-(4-ethylanilino)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCCc1ccc(Nc2nc(N)n(C(=O)c3cc(OC)c(OC)c(OC)c3)n2)cc1
InChIInChI=1S/C20H23N5O4/c1-5-12-6-8-14(9-7-12)22-20-23-19(21)25(24-20)18(26)13-10-15(27-2)17(29-4)16(11-13)28-3/h6-11H,5H2,1-4H3,(H3,21,22,23,24)
InChIKeyRXQGHSLQYBVREE-UHFFFAOYSA-N
XLogP2.88
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

[5-Amino-3-(4-methylanilino)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 118708605
[5-Amino-3-(3,4-dimethylanilino)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 118708607
[5-Amino-3-(3-methoxyanilino)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 118708612
3,4,5-trimethoxy-N-[3-(4-methyl-4H-1,2,4-triazol-3-yl)phenyl]benzamide
CID 606794
N-(5-amino-1-phenyl-1H-1,2,4-triazol-3-yl)-3,4,5-trimethoxybenzamide
CID 665789
3,4,5-trimethoxy-N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)benzamide
CID 1269291
5-Methyl-N-phenyl-7-(3,4,5-trimethoxyphenyl)-4H,7H-[1,2,3,4]tetrazolo[1,5-A]pyrimidine-6-carboxamide
CID 2792599
(5-Amino-3-anilino-1,2,4-triazol-1-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 118708603
[5-Amino-3-(4-fluoroanilino)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 118708604
[5-Amino-3-(3-methylanilino)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 118708606
[5-Amino-3-(4-propan-2-ylanilino)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 118708609
[5-Amino-3-(4-methoxyanilino)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 118708611

Frequently Asked Questions

What is the IUPAC name of [5-amino-3-(4-ethylanilino)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The IUPAC name of [5-amino-3-(4-ethylanilino)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone (CID 118708608) is [5-amino-3-(4-ethylanilino)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for [5-amino-3-(4-ethylanilino)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for [5-amino-3-(4-ethylanilino)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone is CCc1ccc(Nc2nc(N)n(C(=O)c3cc(OC)c(OC)c(OC)c3)n2)cc1.
What is the InChIKey of [5-amino-3-(4-ethylanilino)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The InChIKey is RXQGHSLQYBVREE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O4/c1-5-12-6-8-14(9-7-12)22-20-23-19(21)25(24-20)18(26)13-10-15(27-2)17(29-4)16(11-13)28-3/h6-11H,5H2,1-4H3,(H3,21,22,23,24).
What are the key properties of [5-amino-3-(4-ethylanilino)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
[5-amino-3-(4-ethylanilino)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 397.44 g/mol, XLogP of 2.88, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-3-(4-ethylanilino)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 118708608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).