4-[[(5-amino-2H-triazole-4-carbonyl)amino]methyl]benzoic acid

C11H11N5O3 — CID 110484927

IUPAC4-[[(5-amino-2H-triazole-4-carbonyl)amino]methyl]benzoic acid
SMILESNc1n[nH]nc1C(=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C11H11N5O3/c12-9-8(14-16-15-9)10(17)13-5-6-1-3-7(4-2-6)11(18)19/h1-4H,5H2,(H,13,17)(H,18,19)(H3,12,14,15,16)
InChIKeyPBYMOKWZXQXHKJ-UHFFFAOYSA-N
MW261.24 g/mol
LogP0.02
Rot. Bonds4

About 4-[[(5-amino-2H-triazole-4-carbonyl)amino]methyl]benzoic acid

4-[[(5-amino-2H-triazole-4-carbonyl)amino]methyl]benzoic acid (PubChem CID 110484927) has the molecular formula C11H11N5O3 and a molecular weight of 261.24 g/mol. Its IUPAC name is 4-[[(5-amino-2H-triazole-4-carbonyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(5-amino-2H-triazole-4-carbonyl)amino]methyl]benzoic acid
PubChem CID110484927
Molecular FormulaC11H11N5O3
Molecular Weight261.24 g/mol
Exact Mass261.09
IUPAC Name4-[[(5-amino-2H-triazole-4-carbonyl)amino]methyl]benzoic acid
SMILESNc1n[nH]nc1C(=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C11H11N5O3/c12-9-8(14-16-15-9)10(17)13-5-6-1-3-7(4-2-6)11(18)19/h1-4H,5H2,(H,13,17)(H,18,19)(H3,12,14,15,16)
InChIKeyPBYMOKWZXQXHKJ-UHFFFAOYSA-N
XLogP0.02
TPSA133.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 50.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(5-amino-2H-triazole-4-carbonyl)amino]benzoic acid
CID 110484878
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CID 70492189
4-(benzamidomethyl)benzoic acid
CID 10879683
4-[(1H-imidazole-2-carbonylamino)methyl]benzoic acid
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4-[[(3,6-dichloropyridine-2-carbonyl)amino]methyl]benzoic acid
CID 103602653
[2-amino-4-[(4-carboxyphenyl)methylcarbamoyl]phenyl]azanium
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4-[[(2-aminoacetyl)amino]methyl]benzoic acid
CID 25270511
4-[[(3-methylpyridine-2-carbonyl)amino]methyl]benzoic acid
CID 62341325
4-[(1H-indole-5-carbonylamino)methyl]benzoic acid
CID 141342691
4-[(benzylcarbamoylamino)methyl]benzoic acid
CID 61180965
4-[[(2,6-dimethylbenzoyl)amino]methyl]benzoic acid
CID 103925447
4-[(thiadiazole-4-carbonylamino)methyl]benzoic acid
CID 62033869

Frequently Asked Questions

What is the IUPAC name of 4-[[(5-amino-2H-triazole-4-carbonyl)amino]methyl]benzoic acid?
The IUPAC name of 4-[[(5-amino-2H-triazole-4-carbonyl)amino]methyl]benzoic acid (CID 110484927) is 4-[[(5-amino-2H-triazole-4-carbonyl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(5-amino-2H-triazole-4-carbonyl)amino]methyl]benzoic acid?
The canonical SMILES for 4-[[(5-amino-2H-triazole-4-carbonyl)amino]methyl]benzoic acid is Nc1n[nH]nc1C(=O)NCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[(5-amino-2H-triazole-4-carbonyl)amino]methyl]benzoic acid?
The InChIKey is PBYMOKWZXQXHKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5O3/c12-9-8(14-16-15-9)10(17)13-5-6-1-3-7(4-2-6)11(18)19/h1-4H,5H2,(H,13,17)(H,18,19)(H3,12,14,15,16).
What are the key properties of 4-[[(5-amino-2H-triazole-4-carbonyl)amino]methyl]benzoic acid?
4-[[(5-amino-2H-triazole-4-carbonyl)amino]methyl]benzoic acid has a molecular weight of 261.24 g/mol, XLogP of 0.02, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5-amino-2H-triazole-4-carbonyl)amino]methyl]benzoic acid is sourced from PubChem (CID 110484927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).