N-[[1-(2-amino-2-oxoethyl)triazol-4-yl]methyl]-3-methylbenzamide

C13H15N5O2 — CID 171651915

IUPACN-[[1-(2-amino-2-oxoethyl)triazol-4-yl]methyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NCc2cn(CC(N)=O)nn2)c1
InChIInChI=1S/C13H15N5O2/c1-9-3-2-4-10(5-9)13(20)15-6-11-7-18(17-16-11)8-12(14)19/h2-5,7H,6,8H2,1H3,(H2,14,19)(H,15,20)
InChIKeyKBKLOTKXXJTYBM-UHFFFAOYSA-N
MW273.30 g/mol
LogP0.00
Rot. Bonds5

About N-[[1-(2-amino-2-oxoethyl)triazol-4-yl]methyl]-3-methylbenzamide

N-[[1-(2-amino-2-oxoethyl)triazol-4-yl]methyl]-3-methylbenzamide (PubChem CID 171651915) has the molecular formula C13H15N5O2 and a molecular weight of 273.30 g/mol. Its IUPAC name is N-[[1-(2-amino-2-oxoethyl)triazol-4-yl]methyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[[1-(2-amino-2-oxoethyl)triazol-4-yl]methyl]-3-methylbenzamide
PubChem CID171651915
Molecular FormulaC13H15N5O2
Molecular Weight273.30 g/mol
Exact Mass273.12
IUPAC NameN-[[1-(2-amino-2-oxoethyl)triazol-4-yl]methyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NCc2cn(CC(N)=O)nn2)c1
InChIInChI=1S/C13H15N5O2/c1-9-3-2-4-10(5-9)13(20)15-6-11-7-18(17-16-11)8-12(14)19/h2-5,7H,6,8H2,1H3,(H2,14,19)(H,15,20)
InChIKeyKBKLOTKXXJTYBM-UHFFFAOYSA-N
XLogP0.00
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.30
LogP ≤ 50.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[1-(2-amino-2-oxoethyl)triazol-4-yl]methyl]-3-cyanobenzamide
CID 170616018
2-[4-[[(3-bromo-5-methylbenzoyl)amino]methyl]triazol-1-yl]acetic acid
CID 104850882
2-amino-N-[[1-(2-amino-2-oxoethyl)triazol-4-yl]methyl]acetamide
CID 114778471
2-[4-[[(3,4-dichlorobenzoyl)amino]methyl]triazol-1-yl]acetic acid
CID 115457375
2-[4-[[(4-amino-3-chlorobenzoyl)amino]methyl]triazol-1-yl]acetic acid
CID 115458112
2-[4-[[(3-amino-4-bromobenzoyl)amino]methyl]triazol-1-yl]acetic acid
CID 107813286
3-methyl-N-[(5-methylpyrazin-2-yl)methyl]benzamide
CID 23530641
N-[[4-(hydroxymethyl)phenyl]methyl]-3-methylbenzamide
CID 107231351
N-[(1-ethylpyrazol-4-yl)methyl]-3-methylbenzamide
CID 19290566
N-[[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]methyl]-3-chlorobenzamide
CID 90276764
N-[[1-[(2S)-2-aminopropyl]triazol-4-yl]methyl]-2-methyl-3H-benzimidazole-5-carboxamide
CID 166361854
2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)amino]methyl]triazol-1-yl]acetic acid
CID 120698597

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-amino-2-oxoethyl)triazol-4-yl]methyl]-3-methylbenzamide?
The IUPAC name of N-[[1-(2-amino-2-oxoethyl)triazol-4-yl]methyl]-3-methylbenzamide (CID 171651915) is N-[[1-(2-amino-2-oxoethyl)triazol-4-yl]methyl]-3-methylbenzamide.
What is the SMILES notation for N-[[1-(2-amino-2-oxoethyl)triazol-4-yl]methyl]-3-methylbenzamide?
The canonical SMILES for N-[[1-(2-amino-2-oxoethyl)triazol-4-yl]methyl]-3-methylbenzamide is Cc1cccc(C(=O)NCc2cn(CC(N)=O)nn2)c1.
What is the InChIKey of N-[[1-(2-amino-2-oxoethyl)triazol-4-yl]methyl]-3-methylbenzamide?
The InChIKey is KBKLOTKXXJTYBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O2/c1-9-3-2-4-10(5-9)13(20)15-6-11-7-18(17-16-11)8-12(14)19/h2-5,7H,6,8H2,1H3,(H2,14,19)(H,15,20).
What are the key properties of N-[[1-(2-amino-2-oxoethyl)triazol-4-yl]methyl]-3-methylbenzamide?
N-[[1-(2-amino-2-oxoethyl)triazol-4-yl]methyl]-3-methylbenzamide has a molecular weight of 273.30 g/mol, XLogP of 0.00, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-amino-2-oxoethyl)triazol-4-yl]methyl]-3-methylbenzamide is sourced from PubChem (CID 171651915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).