(3,4-dichlorophenyl)methyl 1-ethylbenzotriazole-5-carboxylate

C16H13Cl2N3O2 — CID 7806069

IUPAC(3,4-dichlorophenyl)methyl 1-ethylbenzotriazole-5-carboxylate
SMILESCCn1nnc2cc(C(=O)OCc3ccc(Cl)c(Cl)c3)ccc21
InChIInChI=1S/C16H13Cl2N3O2/c1-2-21-15-6-4-11(8-14(15)19-20-21)16(22)23-9-10-3-5-12(17)13(18)7-10/h3-8H,2,9H2,1H3
InChIKeyWHJZPFVZVQZHHI-UHFFFAOYSA-N
MW350.21 g/mol
LogP4.11
Rot. Bonds4

About (3,4-dichlorophenyl)methyl 1-ethylbenzotriazole-5-carboxylate

(3,4-dichlorophenyl)methyl 1-ethylbenzotriazole-5-carboxylate (PubChem CID 7806069) has the molecular formula C16H13Cl2N3O2 and a molecular weight of 350.21 g/mol. Its IUPAC name is (3,4-dichlorophenyl)methyl 1-ethylbenzotriazole-5-carboxylate.

Molecular Properties

Compound Name(3,4-dichlorophenyl)methyl 1-ethylbenzotriazole-5-carboxylate
PubChem CID7806069
Molecular FormulaC16H13Cl2N3O2
Molecular Weight350.21 g/mol
Exact Mass349.04
IUPAC Name(3,4-dichlorophenyl)methyl 1-ethylbenzotriazole-5-carboxylate
SMILESCCn1nnc2cc(C(=O)OCc3ccc(Cl)c(Cl)c3)ccc21
InChIInChI=1S/C16H13Cl2N3O2/c1-2-21-15-6-4-11(8-14(15)19-20-21)16(22)23-9-10-3-5-12(17)13(18)7-10/h3-8H,2,9H2,1H3
InChIKeyWHJZPFVZVQZHHI-UHFFFAOYSA-N
XLogP4.11
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.21
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

cyanomethyl 1-ethylbenzotriazole-5-carboxylate
CID 7806064
(4-ethylphenyl) 1-ethylbenzotriazole-5-carboxylate
CID 18082407
(1-phenyltetrazol-5-yl)methyl 1-ethylbenzotriazole-5-carboxylate
CID 27723786
[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 1-ethylbenzotriazole-5-carboxylate
CID 7805959
[1-(4-ethylphenyl)-1-oxopropan-2-yl] 1-ethylbenzotriazole-5-carboxylate
CID 18083147
ethyl 1-(2-aminoethyl)benzotriazole-5-carboxylate
CID 91811951
2-(4-methoxyphenoxy)ethyl 1-ethylbenzotriazole-5-carboxylate
CID 7805787
[2-(benzylamino)-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate
CID 7806129
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate
CID 7805737
[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-ethylbenzotriazole-5-carboxylate
CID 8586824
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate
CID 7806112
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate
CID 7805763

Frequently Asked Questions

What is the IUPAC name of (3,4-dichlorophenyl)methyl 1-ethylbenzotriazole-5-carboxylate?
The IUPAC name of (3,4-dichlorophenyl)methyl 1-ethylbenzotriazole-5-carboxylate (CID 7806069) is (3,4-dichlorophenyl)methyl 1-ethylbenzotriazole-5-carboxylate.
What is the SMILES notation for (3,4-dichlorophenyl)methyl 1-ethylbenzotriazole-5-carboxylate?
The canonical SMILES for (3,4-dichlorophenyl)methyl 1-ethylbenzotriazole-5-carboxylate is CCn1nnc2cc(C(=O)OCc3ccc(Cl)c(Cl)c3)ccc21.
What is the InChIKey of (3,4-dichlorophenyl)methyl 1-ethylbenzotriazole-5-carboxylate?
The InChIKey is WHJZPFVZVQZHHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2N3O2/c1-2-21-15-6-4-11(8-14(15)19-20-21)16(22)23-9-10-3-5-12(17)13(18)7-10/h3-8H,2,9H2,1H3.
What are the key properties of (3,4-dichlorophenyl)methyl 1-ethylbenzotriazole-5-carboxylate?
(3,4-dichlorophenyl)methyl 1-ethylbenzotriazole-5-carboxylate has a molecular weight of 350.21 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dichlorophenyl)methyl 1-ethylbenzotriazole-5-carboxylate is sourced from PubChem (CID 7806069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).