4-amino-N-[2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]benzamide

C13H16N6O2 — CID 61003098

IUPAC4-amino-N-[2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]benzamide
SMILESCn1cnnc1CNC(=O)CNC(=O)c1ccc(N)cc1
InChIInChI=1S/C13H16N6O2/c1-19-8-17-18-11(19)6-15-12(20)7-16-13(21)9-2-4-10(14)5-3-9/h2-5,8H,6-7,14H2,1H3,(H,15,20)(H,16,21)
InChIKeyBPWSLIATNODQJU-UHFFFAOYSA-N
MW288.31 g/mol
LogP-0.56
Rot. Bonds5

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

4-amino-N-[2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]benzamide (PubChem CID 61003098) has the molecular formula C13H16N6O2 and a molecular weight of 288.31 g/mol. Its IUPAC name is 4-amino-N-[2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]benzamide.

Molecular Properties

Compound Name4-amino-N-[2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]benzamide
PubChem CID61003098
Molecular FormulaC13H16N6O2
Molecular Weight288.31 g/mol
Exact Mass288.13
IUPAC Name4-amino-N-[2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]benzamide
SMILESCn1cnnc1CNC(=O)CNC(=O)c1ccc(N)cc1
InChIInChI=1S/C13H16N6O2/c1-19-8-17-18-11(19)6-15-12(20)7-16-13(21)9-2-4-10(14)5-3-9/h2-5,8H,6-7,14H2,1H3,(H,15,20)(H,16,21)
InChIKeyBPWSLIATNODQJU-UHFFFAOYSA-N
XLogP-0.56
TPSA114.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 5-0.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-bromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide
CID 47158502
3-amino-4-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide
CID 54904691
2-(2-aminophenyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]acetamide
CID 61140363
2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]acetamide
CID 77000863
N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-oxobutanamide
CID 61004110
4-amino-N-[2-(ethylamino)-2-oxoethyl]benzamide;hydrochloride
CID 119689751
3-bromo-4-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide
CID 79466645
4-amino-N-[2-(2-methoxypropylamino)-2-oxoethyl]benzamide
CID 102695091
4-amino-N-[2-[2-(carbamoylamino)ethylamino]-2-oxoethyl]benzamide
CID 83111327
3-methyl-4-(methylamino)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide
CID 63213606
2-amino-4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide
CID 63110019
4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-sulfanylbenzamide
CID 107027919

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]benzamide?
The IUPAC name of 4-amino-N-[2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]benzamide (CID 61003098) is 4-amino-N-[2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]benzamide.
What is the SMILES notation for 4-amino-N-[2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]benzamide?
The canonical SMILES for 4-amino-N-[2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]benzamide is Cn1cnnc1CNC(=O)CNC(=O)c1ccc(N)cc1.
What is the InChIKey of 4-amino-N-[2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]benzamide?
The InChIKey is BPWSLIATNODQJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6O2/c1-19-8-17-18-11(19)6-15-12(20)7-16-13(21)9-2-4-10(14)5-3-9/h2-5,8H,6-7,14H2,1H3,(H,15,20)(H,16,21).
What are the key properties of 4-amino-N-[2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]benzamide?
4-amino-N-[2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]benzamide has a molecular weight of 288.31 g/mol, XLogP of -0.56, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]benzamide is sourced from PubChem (CID 61003098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).