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

C21H25N5O4 — CID 118708609

IUPAC[5-amino-3-(4-propan-2-ylanilino)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)n2nc(Nc3ccc(C(C)C)cc3)nc2N)cc(OC)c1OC
InChIInChI=1S/C21H25N5O4/c1-12(2)13-6-8-15(9-7-13)23-21-24-20(22)26(25-21)19(27)14-10-16(28-3)18(30-5)17(11-14)29-4/h6-12H,1-5H3,(H3,22,23,24,25)
InChIKeyCMIFGZKRIOWNJV-UHFFFAOYSA-N
MW411.46 g/mol
LogP3.44
Rot. Bonds7

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

[5-amino-3-(4-propan-2-ylanilino)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 118708609) has the molecular formula C21H25N5O4 and a molecular weight of 411.46 g/mol. Its IUPAC name is [5-amino-3-(4-propan-2-ylanilino)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name[5-amino-3-(4-propan-2-ylanilino)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone
PubChem CID118708609
Molecular FormulaC21H25N5O4
Molecular Weight411.46 g/mol
Exact Mass411.19
IUPAC Name[5-amino-3-(4-propan-2-ylanilino)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)n2nc(Nc3ccc(C(C)C)cc3)nc2N)cc(OC)c1OC
InChIInChI=1S/C21H25N5O4/c1-12(2)13-6-8-15(9-7-13)23-21-24-20(22)26(25-21)19(27)14-10-16(28-3)18(30-5)17(11-14)29-4/h6-12H,1-5H3,(H3,22,23,24,25)
InChIKeyCMIFGZKRIOWNJV-UHFFFAOYSA-N
XLogP3.44
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 53.44
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-(4-ethylanilino)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 118708608
[5-Amino-3-(3-methoxyanilino)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 118708612
N-(5-amino-1-phenyl-1H-1,2,4-triazol-3-yl)-3,4,5-trimethoxybenzamide
CID 665789
(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-methoxyanilino)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 118708611
[5-Amino-3-(4-ethoxyanilino)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 118708615
[5-Amino-3-(1,3-benzodioxol-5-ylamino)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 118708616
3,4,5-Trimethoxy-N-(3-methyl-4-tetrazol-1-yl-phenyl)-benzamide
CID 645959

Frequently Asked Questions

What is the IUPAC name of [5-amino-3-(4-propan-2-ylanilino)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The IUPAC name of [5-amino-3-(4-propan-2-ylanilino)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone (CID 118708609) is [5-amino-3-(4-propan-2-ylanilino)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for [5-amino-3-(4-propan-2-ylanilino)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for [5-amino-3-(4-propan-2-ylanilino)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone is COc1cc(C(=O)n2nc(Nc3ccc(C(C)C)cc3)nc2N)cc(OC)c1OC.
What is the InChIKey of [5-amino-3-(4-propan-2-ylanilino)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The InChIKey is CMIFGZKRIOWNJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O4/c1-12(2)13-6-8-15(9-7-13)23-21-24-20(22)26(25-21)19(27)14-10-16(28-3)18(30-5)17(11-14)29-4/h6-12H,1-5H3,(H3,22,23,24,25).
What are the key properties of [5-amino-3-(4-propan-2-ylanilino)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
[5-amino-3-(4-propan-2-ylanilino)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 411.46 g/mol, XLogP of 3.44, 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-propan-2-ylanilino)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 118708609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).