2-[(2H-benzotriazol-4-ylamino)methyl]-4,6-dichlorophenol

C13H10Cl2N4O — CID 6419243

IUPAC2-[(2H-benzotriazol-4-ylamino)methyl]-4,6-dichlorophenol
SMILESOc1c(Cl)cc(Cl)cc1CNc1cccc2n[nH]nc12
InChIInChI=1S/C13H10Cl2N4O/c14-8-4-7(13(20)9(15)5-8)6-16-10-2-1-3-11-12(10)18-19-17-11/h1-5,16,20H,6H2,(H,17,18,19)
InChIKeyXJDAMRMBKRZMNY-UHFFFAOYSA-N
MW309.16 g/mol
LogP3.58
Rot. Bonds3

About 2-[(2H-benzotriazol-4-ylamino)methyl]-4,6-dichlorophenol

2-[(2H-benzotriazol-4-ylamino)methyl]-4,6-dichlorophenol (PubChem CID 6419243) has the molecular formula C13H10Cl2N4O and a molecular weight of 309.16 g/mol. Its IUPAC name is 2-[(2H-benzotriazol-4-ylamino)methyl]-4,6-dichlorophenol.

Molecular Properties

Compound Name2-[(2H-benzotriazol-4-ylamino)methyl]-4,6-dichlorophenol
PubChem CID6419243
Molecular FormulaC13H10Cl2N4O
Molecular Weight309.16 g/mol
Exact Mass308.02
IUPAC Name2-[(2H-benzotriazol-4-ylamino)methyl]-4,6-dichlorophenol
SMILESOc1c(Cl)cc(Cl)cc1CNc1cccc2n[nH]nc12
InChIInChI=1S/C13H10Cl2N4O/c14-8-4-7(13(20)9(15)5-8)6-16-10-2-1-3-11-12(10)18-19-17-11/h1-5,16,20H,6H2,(H,17,18,19)
InChIKeyXJDAMRMBKRZMNY-UHFFFAOYSA-N
XLogP3.58
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.16
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2H-benzotriazol-4-ylamino)methyl]-4,6-dichlorophenol?
The IUPAC name of 2-[(2H-benzotriazol-4-ylamino)methyl]-4,6-dichlorophenol (CID 6419243) is 2-[(2H-benzotriazol-4-ylamino)methyl]-4,6-dichlorophenol.
What is the SMILES notation for 2-[(2H-benzotriazol-4-ylamino)methyl]-4,6-dichlorophenol?
The canonical SMILES for 2-[(2H-benzotriazol-4-ylamino)methyl]-4,6-dichlorophenol is Oc1c(Cl)cc(Cl)cc1CNc1cccc2n[nH]nc12.
What is the InChIKey of 2-[(2H-benzotriazol-4-ylamino)methyl]-4,6-dichlorophenol?
The InChIKey is XJDAMRMBKRZMNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2N4O/c14-8-4-7(13(20)9(15)5-8)6-16-10-2-1-3-11-12(10)18-19-17-11/h1-5,16,20H,6H2,(H,17,18,19).
What are the key properties of 2-[(2H-benzotriazol-4-ylamino)methyl]-4,6-dichlorophenol?
2-[(2H-benzotriazol-4-ylamino)methyl]-4,6-dichlorophenol has a molecular weight of 309.16 g/mol, XLogP of 3.58, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2H-benzotriazol-4-ylamino)methyl]-4,6-dichlorophenol is sourced from PubChem (CID 6419243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).