N-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl]-5-methyl-1-(3-methylphenyl)triazole-4-carboxamide

C21H22N6O3 — CID 56573213

IUPACN-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl]-5-methyl-1-(3-methylphenyl)triazole-4-carboxamide
SMILESCc1cccc(-n2nnc(C(=O)Nc3ccccc3C(=O)NCCC(N)=O)c2C)c1
InChIInChI=1S/C21H22N6O3/c1-13-6-5-7-15(12-13)27-14(2)19(25-26-27)21(30)24-17-9-4-3-8-16(17)20(29)23-11-10-18(22)28/h3-9,12H,10-11H2,1-2H3,(H2,22,28)(H,23,29)(H,24,30)
InChIKeyZQZOELXGBAPYCL-UHFFFAOYSA-N
MW406.45 g/mol
LogP1.74
Rot. Bonds7

About N-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl]-5-methyl-1-(3-methylphenyl)triazole-4-carboxamide

N-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl]-5-methyl-1-(3-methylphenyl)triazole-4-carboxamide (PubChem CID 56573213) has the molecular formula C21H22N6O3 and a molecular weight of 406.45 g/mol. Its IUPAC name is N-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl]-5-methyl-1-(3-methylphenyl)triazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl]-5-methyl-1-(3-methylphenyl)triazole-4-carboxamide
PubChem CID56573213
Molecular FormulaC21H22N6O3
Molecular Weight406.45 g/mol
Exact Mass406.18
IUPAC NameN-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl]-5-methyl-1-(3-methylphenyl)triazole-4-carboxamide
SMILESCc1cccc(-n2nnc(C(=O)Nc3ccccc3C(=O)NCCC(N)=O)c2C)c1
InChIInChI=1S/C21H22N6O3/c1-13-6-5-7-15(12-13)27-14(2)19(25-26-27)21(30)24-17-9-4-3-8-16(17)20(29)23-11-10-18(22)28/h3-9,12H,10-11H2,1-2H3,(H2,22,28)(H,23,29)(H,24,30)
InChIKeyZQZOELXGBAPYCL-UHFFFAOYSA-N
XLogP1.74
TPSA132.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-methyl-1-(3-methylphenyl)-N-(3-oxo-3-piperidin-1-ylpropyl)triazole-4-carboxamide
CID 55881868
5-amino-N-(2-fluorophenyl)-1-(3-methylphenyl)triazole-4-carboxamide
CID 4546892
5-(methoxymethyl)-N-(2-methylphenyl)-1-(3-methylphenyl)triazole-4-carboxamide
CID 16651695
5-amino-1-(3-methylphenyl)-N-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 17015713
N-(2,5-dimethylphenyl)-1-(3-ethylphenyl)-5-methyltriazole-4-carboxamide
CID 22516245
N-(2,4-dimethylphenyl)-5-methyl-1-phenyltriazole-4-carboxamide
CID 2150249
N-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl]-1-(2-fluorophenyl)-6-methyl-4-oxopyridazine-3-carboxamide
CID 56572917
N-(2-ethoxyphenyl)-5-(methoxymethyl)-1-(3-methylphenyl)triazole-4-carboxamide
CID 16651724
5-amino-N-(2,3-dimethylphenyl)-1-(3-methylphenyl)triazole-4-carboxamide
CID 27262034
5-methyl-1-(3-methylphenyl)-N-(3-quinolin-8-yloxypropyl)triazole-4-carboxamide
CID 56585569
1-(3-bromophenyl)-N-(3-fluoro-2-methylphenyl)-5-methyltriazole-4-carboxamide
CID 99813025
1-(3-bromophenyl)-N-(2-chloro-4-methylphenyl)-5-methyltriazole-4-carboxamide
CID 60527351

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl]-5-methyl-1-(3-methylphenyl)triazole-4-carboxamide?
The IUPAC name of N-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl]-5-methyl-1-(3-methylphenyl)triazole-4-carboxamide (CID 56573213) is N-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl]-5-methyl-1-(3-methylphenyl)triazole-4-carboxamide.
What is the SMILES notation for N-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl]-5-methyl-1-(3-methylphenyl)triazole-4-carboxamide?
The canonical SMILES for N-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl]-5-methyl-1-(3-methylphenyl)triazole-4-carboxamide is Cc1cccc(-n2nnc(C(=O)Nc3ccccc3C(=O)NCCC(N)=O)c2C)c1.
What is the InChIKey of N-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl]-5-methyl-1-(3-methylphenyl)triazole-4-carboxamide?
The InChIKey is ZQZOELXGBAPYCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O3/c1-13-6-5-7-15(12-13)27-14(2)19(25-26-27)21(30)24-17-9-4-3-8-16(17)20(29)23-11-10-18(22)28/h3-9,12H,10-11H2,1-2H3,(H2,22,28)(H,23,29)(H,24,30).
What are the key properties of N-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl]-5-methyl-1-(3-methylphenyl)triazole-4-carboxamide?
N-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl]-5-methyl-1-(3-methylphenyl)triazole-4-carboxamide has a molecular weight of 406.45 g/mol, XLogP of 1.74, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl]-5-methyl-1-(3-methylphenyl)triazole-4-carboxamide is sourced from PubChem (CID 56573213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).