2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]-3-bromobenzoic acid

C12H12BrN5O3 — CID 115459835

IUPAC2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]-3-bromobenzoic acid
SMILESNCc1cn(CC(=O)Nc2c(Br)cccc2C(=O)O)nn1
InChIInChI=1S/C12H12BrN5O3/c13-9-3-1-2-8(12(20)21)11(9)15-10(19)6-18-5-7(4-14)16-17-18/h1-3,5H,4,6,14H2,(H,15,19)(H,20,21)
InChIKeyPNDICDZFBUPZPO-UHFFFAOYSA-N
MW354.16 g/mol
LogP0.84
Rot. Bonds5

About 2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]-3-bromobenzoic acid

2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]-3-bromobenzoic acid (PubChem CID 115459835) has the molecular formula C12H12BrN5O3 and a molecular weight of 354.16 g/mol. Its IUPAC name is 2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]-3-bromobenzoic acid.

Molecular Properties

Compound Name2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]-3-bromobenzoic acid
PubChem CID115459835
Molecular FormulaC12H12BrN5O3
Molecular Weight354.16 g/mol
Exact Mass353.01
IUPAC Name2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]-3-bromobenzoic acid
SMILESNCc1cn(CC(=O)Nc2c(Br)cccc2C(=O)O)nn1
InChIInChI=1S/C12H12BrN5O3/c13-9-3-1-2-8(12(20)21)11(9)15-10(19)6-18-5-7(4-14)16-17-18/h1-3,5H,4,6,14H2,(H,15,19)(H,20,21)
InChIKeyPNDICDZFBUPZPO-UHFFFAOYSA-N
XLogP0.84
TPSA123.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.16
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(aminomethyl)triazol-1-yl]-N-(4-bromo-2,6-dimethylphenyl)acetamide
CID 115458933
3-bromo-2-(carbamothioylamino)benzoic acid
CID 169356004
2-[4-(aminomethyl)triazol-1-yl]-N-(4-bromo-3-methylphenyl)acetamide
CID 62054484
2-[4-(aminomethyl)triazol-1-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 46868049
2-[4-(aminomethyl)triazol-1-yl]-N-(2,3,5,6-tetrafluorophenyl)acetamide
CID 107641680
2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-bromobenzoic acid
CID 63113236
3-bromo-2-[(2-pyridin-2-ylacetyl)amino]benzoic acid
CID 63112491
2-[4-(aminomethyl)triazol-1-yl]-N-(5-fluoro-2-pyridinyl)acetamide
CID 113314224
5-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]pyridine-2-carboxylic acid
CID 115460248
N-[2-[4-(aminomethyl)triazol-1-yl]acetyl]benzamide
CID 62056005
3-bromo-2-[(2-phenylacetyl)amino]benzoic acid
CID 63112938
2-[4-(aminomethyl)triazol-1-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 115459911

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]-3-bromobenzoic acid?
The IUPAC name of 2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]-3-bromobenzoic acid (CID 115459835) is 2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]-3-bromobenzoic acid.
What is the SMILES notation for 2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]-3-bromobenzoic acid?
The canonical SMILES for 2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]-3-bromobenzoic acid is NCc1cn(CC(=O)Nc2c(Br)cccc2C(=O)O)nn1.
What is the InChIKey of 2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]-3-bromobenzoic acid?
The InChIKey is PNDICDZFBUPZPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN5O3/c13-9-3-1-2-8(12(20)21)11(9)15-10(19)6-18-5-7(4-14)16-17-18/h1-3,5H,4,6,14H2,(H,15,19)(H,20,21).
What are the key properties of 2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]-3-bromobenzoic acid?
2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]-3-bromobenzoic acid has a molecular weight of 354.16 g/mol, XLogP of 0.84, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]-3-bromobenzoic acid is sourced from PubChem (CID 115459835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).