ethyl 5-(5-chloro-1,3-dihydroisoindole-2-carbonyl)-2H-triazole-4-carboxylate

C14H13ClN4O3 — CID 155422666

IUPACethyl 5-(5-chloro-1,3-dihydroisoindole-2-carbonyl)-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1C(=O)N1Cc2ccc(Cl)cc2C1
InChIInChI=1S/C14H13ClN4O3/c1-2-22-14(21)12-11(16-18-17-12)13(20)19-6-8-3-4-10(15)5-9(8)7-19/h3-5H,2,6-7H2,1H3,(H,16,17,18)
InChIKeyOEBPYTFVFIWQOB-UHFFFAOYSA-N
MW320.74 g/mol
LogP1.79
Rot. Bonds3

About ethyl 5-(5-chloro-1,3-dihydroisoindole-2-carbonyl)-2H-triazole-4-carboxylate

ethyl 5-(5-chloro-1,3-dihydroisoindole-2-carbonyl)-2H-triazole-4-carboxylate (PubChem CID 155422666) has the molecular formula C14H13ClN4O3 and a molecular weight of 320.74 g/mol. Its IUPAC name is ethyl 5-(5-chloro-1,3-dihydroisoindole-2-carbonyl)-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(5-chloro-1,3-dihydroisoindole-2-carbonyl)-2H-triazole-4-carboxylate
PubChem CID155422666
Molecular FormulaC14H13ClN4O3
Molecular Weight320.74 g/mol
Exact Mass320.07
IUPAC Nameethyl 5-(5-chloro-1,3-dihydroisoindole-2-carbonyl)-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1C(=O)N1Cc2ccc(Cl)cc2C1
InChIInChI=1S/C14H13ClN4O3/c1-2-22-14(21)12-11(16-18-17-12)13(20)19-6-8-3-4-10(15)5-9(8)7-19/h3-5H,2,6-7H2,1H3,(H,16,17,18)
InChIKeyOEBPYTFVFIWQOB-UHFFFAOYSA-N
XLogP1.79
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.74
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(5-chloro-1,3-dihydroisoindole-2-carbonyl)-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 5-(5-chloro-1,3-dihydroisoindole-2-carbonyl)-2H-triazole-4-carboxylate (CID 155422666) is ethyl 5-(5-chloro-1,3-dihydroisoindole-2-carbonyl)-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(5-chloro-1,3-dihydroisoindole-2-carbonyl)-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 5-(5-chloro-1,3-dihydroisoindole-2-carbonyl)-2H-triazole-4-carboxylate is CCOC(=O)c1n[nH]nc1C(=O)N1Cc2ccc(Cl)cc2C1.
What is the InChIKey of ethyl 5-(5-chloro-1,3-dihydroisoindole-2-carbonyl)-2H-triazole-4-carboxylate?
The InChIKey is OEBPYTFVFIWQOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN4O3/c1-2-22-14(21)12-11(16-18-17-12)13(20)19-6-8-3-4-10(15)5-9(8)7-19/h3-5H,2,6-7H2,1H3,(H,16,17,18).
What are the key properties of ethyl 5-(5-chloro-1,3-dihydroisoindole-2-carbonyl)-2H-triazole-4-carboxylate?
ethyl 5-(5-chloro-1,3-dihydroisoindole-2-carbonyl)-2H-triazole-4-carboxylate has a molecular weight of 320.74 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(5-chloro-1,3-dihydroisoindole-2-carbonyl)-2H-triazole-4-carboxylate is sourced from PubChem (CID 155422666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).