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

C20H23N5O4 — CID 118708607

IUPAC[5-amino-3-(3,4-dimethylanilino)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)n2nc(Nc3ccc(C)c(C)c3)nc2N)cc(OC)c1OC
InChIInChI=1S/C20H23N5O4/c1-11-6-7-14(8-12(11)2)22-20-23-19(21)25(24-20)18(26)13-9-15(27-3)17(29-5)16(10-13)28-4/h6-10H,1-5H3,(H3,21,22,23,24)
InChIKeyLJAKQYQTFGHBMV-UHFFFAOYSA-N
MW397.44 g/mol
LogP2.94
Rot. Bonds6

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

[5-amino-3-(3,4-dimethylanilino)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 118708607) has the molecular formula C20H23N5O4 and a molecular weight of 397.44 g/mol. Its IUPAC name is [5-amino-3-(3,4-dimethylanilino)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name[5-amino-3-(3,4-dimethylanilino)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone
PubChem CID118708607
Molecular FormulaC20H23N5O4
Molecular Weight397.44 g/mol
Exact Mass397.18
IUPAC Name[5-amino-3-(3,4-dimethylanilino)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)n2nc(Nc3ccc(C)c(C)c3)nc2N)cc(OC)c1OC
InChIInChI=1S/C20H23N5O4/c1-11-6-7-14(8-12(11)2)22-20-23-19(21)25(24-20)18(26)13-9-15(27-3)17(29-5)16(10-13)28-4/h6-10H,1-5H3,(H3,21,22,23,24)
InChIKeyLJAKQYQTFGHBMV-UHFFFAOYSA-N
XLogP2.94
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

[5-amino-3-(3-methoxyanilino)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 118708612
[3-amino-5-(4-methylanilino)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 102364495
2-methyl-5-[[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]amino]phenol
CID 23535780
[5-amino-3-(3-methylanilino)-1,2,4-triazol-1-yl]-(4-propan-2-yloxyphenyl)methanone
CID 58968847
N-[(3,4-dimethylphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide
CID 1139112
[5-amino-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 4692933
[3-amino-5-(4-chlorophenyl)pyrazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 175914383
1-(4,6-dimethyl-2-pyridinyl)-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine
CID 58976489
[3-amino-5-(4-fluorophenyl)pyrazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 175914386
2-methyl-5-[[4-(3,4,5-trimethoxy-N-methylanilino)-1,3,5-triazin-2-yl]amino]phenol
CID 23535781
[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]urea
CID 151561300
[5-[(4-methoxyphenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 3887378

Frequently Asked Questions

What is the IUPAC name of [5-amino-3-(3,4-dimethylanilino)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The IUPAC name of [5-amino-3-(3,4-dimethylanilino)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone (CID 118708607) is [5-amino-3-(3,4-dimethylanilino)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for [5-amino-3-(3,4-dimethylanilino)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for [5-amino-3-(3,4-dimethylanilino)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone is COc1cc(C(=O)n2nc(Nc3ccc(C)c(C)c3)nc2N)cc(OC)c1OC.
What is the InChIKey of [5-amino-3-(3,4-dimethylanilino)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The InChIKey is LJAKQYQTFGHBMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O4/c1-11-6-7-14(8-12(11)2)22-20-23-19(21)25(24-20)18(26)13-9-15(27-3)17(29-5)16(10-13)28-4/h6-10H,1-5H3,(H3,21,22,23,24).
What are the key properties of [5-amino-3-(3,4-dimethylanilino)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
[5-amino-3-(3,4-dimethylanilino)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 397.44 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-3-(3,4-dimethylanilino)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 118708607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).