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

C19H21N5O4 — CID 102364495

IUPAC[3-amino-5-(4-methylanilino)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)n2nc(N)nc2Nc2ccc(C)cc2)cc(OC)c1OC
InChIInChI=1S/C19H21N5O4/c1-11-5-7-13(8-6-11)21-19-22-18(20)23-24(19)17(25)12-9-14(26-2)16(28-4)15(10-12)27-3/h5-10H,1-4H3,(H3,20,21,22,23)
InChIKeyKOLCWKACWCYWBE-UHFFFAOYSA-N
MW383.41 g/mol
LogP2.63
Rot. Bonds6

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

[3-amino-5-(4-methylanilino)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 102364495) has the molecular formula C19H21N5O4 and a molecular weight of 383.41 g/mol. Its IUPAC name is [3-amino-5-(4-methylanilino)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name[3-amino-5-(4-methylanilino)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone
PubChem CID102364495
Molecular FormulaC19H21N5O4
Molecular Weight383.41 g/mol
Exact Mass383.16
IUPAC Name[3-amino-5-(4-methylanilino)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)n2nc(N)nc2Nc2ccc(C)cc2)cc(OC)c1OC
InChIInChI=1S/C19H21N5O4/c1-11-5-7-13(8-6-11)21-19-22-18(20)23-24(19)17(25)12-9-14(26-2)16(28-4)15(10-12)27-3/h5-10H,1-4H3,(H3,20,21,22,23)
InChIKeyKOLCWKACWCYWBE-UHFFFAOYSA-N
XLogP2.63
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.41
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

[5-amino-3-(3,4-dimethylanilino)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 118708607
[5-[(4-methoxyphenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 3887378
[5-amino-3-(3-methoxyanilino)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 118708612
[3-amino-5-(4-fluorophenyl)pyrazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 175914386
[3-amino-5-(4-chlorophenyl)pyrazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 175914383
6-(4-methylanilino)-N-(3,4,5-trimethoxyphenyl)pyridine-3-carboxamide
CID 109162280
N-(4-methylphenyl)-2-(3,4,5-trimethoxyanilino)pyrimidine-5-carboxamide
CID 109265747
[2-(4-methylanilino)thieno[3,2-d]pyrimidin-4-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 155564962
3,4,5-trimethoxy-N-[1-(4-methylphenyl)benzimidazol-5-yl]benzamide
CID 1077763
[4-(4-methylphenyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 28760
S-(4-methylphenyl) 3,4,5-trimethoxybenzenecarbothioate
CID 2132141
[3-amino-5-(3-fluorophenyl)pyrazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 175914387

Frequently Asked Questions

What is the IUPAC name of [3-amino-5-(4-methylanilino)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The IUPAC name of [3-amino-5-(4-methylanilino)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone (CID 102364495) is [3-amino-5-(4-methylanilino)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for [3-amino-5-(4-methylanilino)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for [3-amino-5-(4-methylanilino)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone is COc1cc(C(=O)n2nc(N)nc2Nc2ccc(C)cc2)cc(OC)c1OC.
What is the InChIKey of [3-amino-5-(4-methylanilino)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The InChIKey is KOLCWKACWCYWBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O4/c1-11-5-7-13(8-6-11)21-19-22-18(20)23-24(19)17(25)12-9-14(26-2)16(28-4)15(10-12)27-3/h5-10H,1-4H3,(H3,20,21,22,23).
What are the key properties of [3-amino-5-(4-methylanilino)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
[3-amino-5-(4-methylanilino)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 383.41 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-5-(4-methylanilino)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 102364495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).