[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate

C16H14ClN5O3 — CID 7805764

IUPAC[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate
SMILESCCn1nnc2cc(C(=O)OCC(=O)Nc3cccnc3Cl)ccc21
InChIInChI=1S/C16H14ClN5O3/c1-2-22-13-6-5-10(8-12(13)20-21-22)16(24)25-9-14(23)19-11-4-3-7-18-15(11)17/h3-8H,2,9H2,1H3,(H,19,23)
InChIKeyPPFQHECXTGICJB-UHFFFAOYSA-N
MW359.77 g/mol
LogP2.30
Rot. Bonds5

About [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate

[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate (PubChem CID 7805764) has the molecular formula C16H14ClN5O3 and a molecular weight of 359.77 g/mol. Its IUPAC name is [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate.

Molecular Properties

Compound Name[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate
PubChem CID7805764
Molecular FormulaC16H14ClN5O3
Molecular Weight359.77 g/mol
Exact Mass359.08
IUPAC Name[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate
SMILESCCn1nnc2cc(C(=O)OCC(=O)Nc3cccnc3Cl)ccc21
InChIInChI=1S/C16H14ClN5O3/c1-2-22-13-6-5-10(8-12(13)20-21-22)16(24)25-9-14(23)19-11-4-3-7-18-15(11)17/h3-8H,2,9H2,1H3,(H,19,23)
InChIKeyPPFQHECXTGICJB-UHFFFAOYSA-N
XLogP2.30
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.77
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[2-(4-chloro-2-methylanilino)-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate
CID 7805763
[2-(2,4-dimethylanilino)-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate
CID 7806151
[2-(naphthalen-2-ylamino)-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate
CID 7806140
[2-(benzylamino)-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate
CID 7806129
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 6-methylpyridine-3-carboxylate
CID 31172090
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-butoxybenzoate
CID 2585299
[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate
CID 7805725
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate
CID 7805898
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 2629282
[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 1-ethylbenzotriazole-5-carboxylate
CID 7806110
[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 1-ethylbenzotriazole-5-carboxylate
CID 7805854
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate
CID 7805882

Frequently Asked Questions

What is the IUPAC name of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate?
The IUPAC name of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate (CID 7805764) is [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate.
What is the SMILES notation for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate?
The canonical SMILES for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate is CCn1nnc2cc(C(=O)OCC(=O)Nc3cccnc3Cl)ccc21.
What is the InChIKey of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate?
The InChIKey is PPFQHECXTGICJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN5O3/c1-2-22-13-6-5-10(8-12(13)20-21-22)16(24)25-9-14(23)19-11-4-3-7-18-15(11)17/h3-8H,2,9H2,1H3,(H,19,23).
What are the key properties of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate?
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate has a molecular weight of 359.77 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate is sourced from PubChem (CID 7805764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).