2-amino-3-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzoic acid

C12H15N5O2 — CID 114170962

IUPAC2-amino-3-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzoic acid
SMILESCCn1cnnc1CNc1cccc(C(=O)O)c1N
InChIInChI=1S/C12H15N5O2/c1-2-17-7-15-16-10(17)6-14-9-5-3-4-8(11(9)13)12(18)19/h3-5,7,14H,2,6,13H2,1H3,(H,18,19)
InChIKeyOPITTZSRXRKWJK-UHFFFAOYSA-N
MW261.29 g/mol
LogP1.19
Rot. Bonds5

About 2-amino-3-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzoic acid

2-amino-3-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzoic acid (PubChem CID 114170962) has the molecular formula C12H15N5O2 and a molecular weight of 261.29 g/mol. Its IUPAC name is 2-amino-3-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzoic acid.

Molecular Properties

Compound Name2-amino-3-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzoic acid
PubChem CID114170962
Molecular FormulaC12H15N5O2
Molecular Weight261.29 g/mol
Exact Mass261.12
IUPAC Name2-amino-3-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzoic acid
SMILESCCn1cnnc1CNc1cccc(C(=O)O)c1N
InChIInChI=1S/C12H15N5O2/c1-2-17-7-15-16-10(17)6-14-9-5-3-4-8(11(9)13)12(18)19/h3-5,7,14H,2,6,13H2,1H3,(H,18,19)
InChIKeyOPITTZSRXRKWJK-UHFFFAOYSA-N
XLogP1.19
TPSA106.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.29
LogP ≤ 51.19
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

3-amino-2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzoic acid
CID 106304058
2-bromo-6-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzoic acid
CID 114170983
2-amino-5-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]pyridine-4-carboxylic acid
CID 114195553
4-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-6-methylpyridine-3-carboxylic acid
CID 114170871
methyl 2-amino-3-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzoate
CID 113332898
4-amino-2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-N-methylbenzamide
CID 106302003
3-bromo-4-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzoic acid
CID 106304223
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-(propylamino)benzamide
CID 106303592
2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-3-fluoropyridine-4-carboxylic acid
CID 114170880
methyl 3-amino-4-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzoate
CID 106304059
2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-N-methylbenzenesulfonamide
CID 106303504
3-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]pyridine-4-carbothioamide
CID 106302999

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzoic acid?
The IUPAC name of 2-amino-3-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzoic acid (CID 114170962) is 2-amino-3-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzoic acid.
What is the SMILES notation for 2-amino-3-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzoic acid?
The canonical SMILES for 2-amino-3-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzoic acid is CCn1cnnc1CNc1cccc(C(=O)O)c1N.
What is the InChIKey of 2-amino-3-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzoic acid?
The InChIKey is OPITTZSRXRKWJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O2/c1-2-17-7-15-16-10(17)6-14-9-5-3-4-8(11(9)13)12(18)19/h3-5,7,14H,2,6,13H2,1H3,(H,18,19).
What are the key properties of 2-amino-3-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzoic acid?
2-amino-3-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzoic acid has a molecular weight of 261.29 g/mol, XLogP of 1.19, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzoic acid is sourced from PubChem (CID 114170962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).