N-benzyl-2-[5-[(4-methylanilino)methyl]-1H-1,2,4-triazol-3-yl]acetamide

C19H21N5O — CID 43831805

IUPACN-benzyl-2-[5-[(4-methylanilino)methyl]-1H-1,2,4-triazol-3-yl]acetamide
SMILESCc1ccc(NCc2nc(CC(=O)NCc3ccccc3)n[nH]2)cc1
InChIInChI=1S/C19H21N5O/c1-14-7-9-16(10-8-14)20-13-18-22-17(23-24-18)11-19(25)21-12-15-5-3-2-4-6-15/h2-10,20H,11-13H2,1H3,(H,21,25)(H,22,23,24)
InChIKeyMHPOBDYVUDMFSI-UHFFFAOYSA-N
MW335.41 g/mol
LogP2.58
Rot. Bonds7

About N-benzyl-2-[5-[(4-methylanilino)methyl]-1H-1,2,4-triazol-3-yl]acetamide

N-benzyl-2-[5-[(4-methylanilino)methyl]-1H-1,2,4-triazol-3-yl]acetamide (PubChem CID 43831805) has the molecular formula C19H21N5O and a molecular weight of 335.41 g/mol. Its IUPAC name is N-benzyl-2-[5-[(4-methylanilino)methyl]-1H-1,2,4-triazol-3-yl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[5-[(4-methylanilino)methyl]-1H-1,2,4-triazol-3-yl]acetamide
PubChem CID43831805
Molecular FormulaC19H21N5O
Molecular Weight335.41 g/mol
Exact Mass335.17
IUPAC NameN-benzyl-2-[5-[(4-methylanilino)methyl]-1H-1,2,4-triazol-3-yl]acetamide
SMILESCc1ccc(NCc2nc(CC(=O)NCc3ccccc3)n[nH]2)cc1
InChIInChI=1S/C19H21N5O/c1-14-7-9-16(10-8-14)20-13-18-22-17(23-24-18)11-19(25)21-12-15-5-3-2-4-6-15/h2-10,20H,11-13H2,1H3,(H,21,25)(H,22,23,24)
InChIKeyMHPOBDYVUDMFSI-UHFFFAOYSA-N
XLogP2.58
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-methoxyphenyl)methyl]-2-[5-[(4-methylanilino)methyl]-1H-1,2,4-triazol-3-yl]acetamide
CID 43832152
2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 53168923
N-benzyl-3-(4-methylanilino)propanamide
CID 109018805
2-[4-(benzylamino)phenyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 42852618
N-benzyl-2-[4-[(4-fluorophenyl)methylamino]phenyl]acetamide
CID 46045383
2-(5-benzyl-1H-1,2,4-triazol-3-yl)-N-(4-chlorophenyl)acetamide
CID 53168881
N-(furan-2-ylmethyl)-2-[5-[(3-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]acetamide
CID 53168854
3-anilino-N-[(4-methylphenyl)methyl]propanamide
CID 109019803
2-[4-[(4-methoxyphenyl)methylamino]phenyl]-N-[(3-methylphenyl)methyl]acetamide
CID 42852652
N-methyl-2-[4-[(4-methylphenyl)methylamino]phenyl]acetamide
CID 43713951
N-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]-1H-indazole-3-carboxamide
CID 170858384
2-N-benzyl-6-N-(4-methylphenyl)pyridine-2,6-dicarboxamide
CID 109097257

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[5-[(4-methylanilino)methyl]-1H-1,2,4-triazol-3-yl]acetamide?
The IUPAC name of N-benzyl-2-[5-[(4-methylanilino)methyl]-1H-1,2,4-triazol-3-yl]acetamide (CID 43831805) is N-benzyl-2-[5-[(4-methylanilino)methyl]-1H-1,2,4-triazol-3-yl]acetamide.
What is the SMILES notation for N-benzyl-2-[5-[(4-methylanilino)methyl]-1H-1,2,4-triazol-3-yl]acetamide?
The canonical SMILES for N-benzyl-2-[5-[(4-methylanilino)methyl]-1H-1,2,4-triazol-3-yl]acetamide is Cc1ccc(NCc2nc(CC(=O)NCc3ccccc3)n[nH]2)cc1.
What is the InChIKey of N-benzyl-2-[5-[(4-methylanilino)methyl]-1H-1,2,4-triazol-3-yl]acetamide?
The InChIKey is MHPOBDYVUDMFSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O/c1-14-7-9-16(10-8-14)20-13-18-22-17(23-24-18)11-19(25)21-12-15-5-3-2-4-6-15/h2-10,20H,11-13H2,1H3,(H,21,25)(H,22,23,24).
What are the key properties of N-benzyl-2-[5-[(4-methylanilino)methyl]-1H-1,2,4-triazol-3-yl]acetamide?
N-benzyl-2-[5-[(4-methylanilino)methyl]-1H-1,2,4-triazol-3-yl]acetamide has a molecular weight of 335.41 g/mol, XLogP of 2.58, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[5-[(4-methylanilino)methyl]-1H-1,2,4-triazol-3-yl]acetamide is sourced from PubChem (CID 43831805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).