2-(benzotriazol-1-ylmethylamino)-5-chlorobenzoate

C14H10ClN4O2- — CID 6989643

IUPAC2-(benzotriazol-1-ylmethylamino)-5-chlorobenzoate
SMILESO=C([O-])c1cc(Cl)ccc1NCn1nnc2ccccc21
InChIInChI=1S/C14H11ClN4O2/c15-9-5-6-11(10(7-9)14(20)21)16-8-19-13-4-2-1-3-12(13)17-18-19/h1-7,16H,8H2,(H,20,21)/p-1
InChIKeyFPALJEYMHOXGGQ-UHFFFAOYSA-M
MW301.71 g/mol
LogP1.52
Rot. Bonds4

About 2-(benzotriazol-1-ylmethylamino)-5-chlorobenzoate

2-(benzotriazol-1-ylmethylamino)-5-chlorobenzoate (PubChem CID 6989643) has the molecular formula C14H10ClN4O2- and a molecular weight of 301.71 g/mol. Its IUPAC name is 2-(benzotriazol-1-ylmethylamino)-5-chlorobenzoate.

Molecular Properties

Compound Name2-(benzotriazol-1-ylmethylamino)-5-chlorobenzoate
PubChem CID6989643
Molecular FormulaC14H10ClN4O2-
Molecular Weight301.71 g/mol
Exact Mass301.05
IUPAC Name2-(benzotriazol-1-ylmethylamino)-5-chlorobenzoate
SMILESO=C([O-])c1cc(Cl)ccc1NCn1nnc2ccccc21
InChIInChI=1S/C14H11ClN4O2/c15-9-5-6-11(10(7-9)14(20)21)16-8-19-13-4-2-1-3-12(13)17-18-19/h1-7,16H,8H2,(H,20,21)/p-1
InChIKeyFPALJEYMHOXGGQ-UHFFFAOYSA-M
XLogP1.52
TPSA82.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.71
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(benzotriazol-1-ylmethyl)-2,5-dichloroaniline
CID 683943
[2-(2,4-dichloroanilino)-2-oxoethyl] 2-(benzotriazol-1-yl)acetate
CID 23964451
sodium 2-(benzotriazol-1-yl)acetate
CID 23711121
N-(benzotriazol-1-ylmethyl)-2,3-dichloroaniline
CID 761479
N-(benzotriazol-1-ylmethyl)-2-methoxyaniline
CID 708613
2-(benzotriazol-1-yl)-N-(5-chloro-2-piperidin-1-ylphenyl)acetamide
CID 134013479
2-(benzotriazol-1-yl)-N-[(1S)-1-(3-chlorophenyl)ethyl]acetamide
CID 8025608
N-(benzotriazol-1-ylmethyl)propanamide
CID 3767707
N-(benzotriazol-1-ylmethyl)pyrimidin-2-amine
CID 3696751
1-[(4-chlorophenyl)methyl]benzotriazole
CID 894883
2-(benzotriazol-1-yl)-N-[1-(3-chlorophenyl)propyl]acetamide
CID 134035226
2-(benzotriazol-1-yl)-N-[(4-chlorophenyl)methylideneamino]acetamide
CID 689343

Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-1-ylmethylamino)-5-chlorobenzoate?
The IUPAC name of 2-(benzotriazol-1-ylmethylamino)-5-chlorobenzoate (CID 6989643) is 2-(benzotriazol-1-ylmethylamino)-5-chlorobenzoate.
What is the SMILES notation for 2-(benzotriazol-1-ylmethylamino)-5-chlorobenzoate?
The canonical SMILES for 2-(benzotriazol-1-ylmethylamino)-5-chlorobenzoate is O=C([O-])c1cc(Cl)ccc1NCn1nnc2ccccc21.
What is the InChIKey of 2-(benzotriazol-1-ylmethylamino)-5-chlorobenzoate?
The InChIKey is FPALJEYMHOXGGQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H11ClN4O2/c15-9-5-6-11(10(7-9)14(20)21)16-8-19-13-4-2-1-3-12(13)17-18-19/h1-7,16H,8H2,(H,20,21)/p-1.
What are the key properties of 2-(benzotriazol-1-ylmethylamino)-5-chlorobenzoate?
2-(benzotriazol-1-ylmethylamino)-5-chlorobenzoate has a molecular weight of 301.71 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-1-ylmethylamino)-5-chlorobenzoate is sourced from PubChem (CID 6989643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).