2-[(1-amino-2-chloroethylidene)amino]-4-(1,2,4-triazol-4-yl)benzoic acid

C11H10ClN5O2 — CID 169365884

IUPAC2-[(1-amino-2-chloroethylidene)amino]-4-(1,2,4-triazol-4-yl)benzoic acid
SMILESN/C(CCl)=N/c1cc(-n2cnnc2)ccc1C(=O)O
InChIInChI=1S/C11H10ClN5O2/c12-4-10(13)16-9-3-7(17-5-14-15-6-17)1-2-8(9)11(18)19/h1-3,5-6H,4H2,(H2,13,16)(H,18,19)
InChIKeyOWJODHGYYKESPW-UHFFFAOYSA-N
MW279.69 g/mol
LogP1.19
Rot. Bonds4

About 2-[(1-amino-2-chloroethylidene)amino]-4-(1,2,4-triazol-4-yl)benzoic acid

2-[(1-amino-2-chloroethylidene)amino]-4-(1,2,4-triazol-4-yl)benzoic acid (PubChem CID 169365884) has the molecular formula C11H10ClN5O2 and a molecular weight of 279.69 g/mol. Its IUPAC name is 2-[(1-amino-2-chloroethylidene)amino]-4-(1,2,4-triazol-4-yl)benzoic acid.

Molecular Properties

Compound Name2-[(1-amino-2-chloroethylidene)amino]-4-(1,2,4-triazol-4-yl)benzoic acid
PubChem CID169365884
Molecular FormulaC11H10ClN5O2
Molecular Weight279.69 g/mol
Exact Mass279.05
IUPAC Name2-[(1-amino-2-chloroethylidene)amino]-4-(1,2,4-triazol-4-yl)benzoic acid
SMILESN/C(CCl)=N/c1cc(-n2cnnc2)ccc1C(=O)O
InChIInChI=1S/C11H10ClN5O2/c12-4-10(13)16-9-3-7(17-5-14-15-6-17)1-2-8(9)11(18)19/h1-3,5-6H,4H2,(H2,13,16)(H,18,19)
InChIKeyOWJODHGYYKESPW-UHFFFAOYSA-N
XLogP1.19
TPSA106.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.69
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-amino-2-chloroethylidene)amino]-4-(1,2,4-triazol-4-yl)benzoic acid?
The IUPAC name of 2-[(1-amino-2-chloroethylidene)amino]-4-(1,2,4-triazol-4-yl)benzoic acid (CID 169365884) is 2-[(1-amino-2-chloroethylidene)amino]-4-(1,2,4-triazol-4-yl)benzoic acid.
What is the SMILES notation for 2-[(1-amino-2-chloroethylidene)amino]-4-(1,2,4-triazol-4-yl)benzoic acid?
The canonical SMILES for 2-[(1-amino-2-chloroethylidene)amino]-4-(1,2,4-triazol-4-yl)benzoic acid is N/C(CCl)=N/c1cc(-n2cnnc2)ccc1C(=O)O.
What is the InChIKey of 2-[(1-amino-2-chloroethylidene)amino]-4-(1,2,4-triazol-4-yl)benzoic acid?
The InChIKey is OWJODHGYYKESPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN5O2/c12-4-10(13)16-9-3-7(17-5-14-15-6-17)1-2-8(9)11(18)19/h1-3,5-6H,4H2,(H2,13,16)(H,18,19).
What are the key properties of 2-[(1-amino-2-chloroethylidene)amino]-4-(1,2,4-triazol-4-yl)benzoic acid?
2-[(1-amino-2-chloroethylidene)amino]-4-(1,2,4-triazol-4-yl)benzoic acid has a molecular weight of 279.69 g/mol, XLogP of 1.19, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-amino-2-chloroethylidene)amino]-4-(1,2,4-triazol-4-yl)benzoic acid is sourced from PubChem (CID 169365884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).