[1-(2-chlorophenyl)triazol-4-yl]methyl 2-oxo-3H-1,3-benzoxazole-6-carboxylate

C17H11ClN4O4 — CID 166230021

IUPAC[1-(2-chlorophenyl)triazol-4-yl]methyl 2-oxo-3H-1,3-benzoxazole-6-carboxylate
SMILESO=C(OCc1cn(-c2ccccc2Cl)nn1)c1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C17H11ClN4O4/c18-12-3-1-2-4-14(12)22-8-11(20-21-22)9-25-16(23)10-5-6-13-15(7-10)26-17(24)19-13/h1-8H,9H2,(H,19,24)
InChIKeyWRIOASQPFVMNDV-UHFFFAOYSA-N
MW370.75 g/mol
LogP2.71
Rot. Bonds4

About [1-(2-chlorophenyl)triazol-4-yl]methyl 2-oxo-3H-1,3-benzoxazole-6-carboxylate

[1-(2-chlorophenyl)triazol-4-yl]methyl 2-oxo-3H-1,3-benzoxazole-6-carboxylate (PubChem CID 166230021) has the molecular formula C17H11ClN4O4 and a molecular weight of 370.75 g/mol. Its IUPAC name is [1-(2-chlorophenyl)triazol-4-yl]methyl 2-oxo-3H-1,3-benzoxazole-6-carboxylate.

Molecular Properties

Compound Name[1-(2-chlorophenyl)triazol-4-yl]methyl 2-oxo-3H-1,3-benzoxazole-6-carboxylate
PubChem CID166230021
Molecular FormulaC17H11ClN4O4
Molecular Weight370.75 g/mol
Exact Mass370.05
IUPAC Name[1-(2-chlorophenyl)triazol-4-yl]methyl 2-oxo-3H-1,3-benzoxazole-6-carboxylate
SMILESO=C(OCc1cn(-c2ccccc2Cl)nn1)c1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C17H11ClN4O4/c18-12-3-1-2-4-14(12)22-8-11(20-21-22)9-25-16(23)10-5-6-13-15(7-10)26-17(24)19-13/h1-8H,9H2,(H,19,24)
InChIKeyWRIOASQPFVMNDV-UHFFFAOYSA-N
XLogP2.71
TPSA103.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.75
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-(2-chlorophenyl)triazol-4-yl]methyl 2-oxo-3H-1,3-benzoxazole-6-carboxylate?
The IUPAC name of [1-(2-chlorophenyl)triazol-4-yl]methyl 2-oxo-3H-1,3-benzoxazole-6-carboxylate (CID 166230021) is [1-(2-chlorophenyl)triazol-4-yl]methyl 2-oxo-3H-1,3-benzoxazole-6-carboxylate.
What is the SMILES notation for [1-(2-chlorophenyl)triazol-4-yl]methyl 2-oxo-3H-1,3-benzoxazole-6-carboxylate?
The canonical SMILES for [1-(2-chlorophenyl)triazol-4-yl]methyl 2-oxo-3H-1,3-benzoxazole-6-carboxylate is O=C(OCc1cn(-c2ccccc2Cl)nn1)c1ccc2[nH]c(=O)oc2c1.
What is the InChIKey of [1-(2-chlorophenyl)triazol-4-yl]methyl 2-oxo-3H-1,3-benzoxazole-6-carboxylate?
The InChIKey is WRIOASQPFVMNDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClN4O4/c18-12-3-1-2-4-14(12)22-8-11(20-21-22)9-25-16(23)10-5-6-13-15(7-10)26-17(24)19-13/h1-8H,9H2,(H,19,24).
What are the key properties of [1-(2-chlorophenyl)triazol-4-yl]methyl 2-oxo-3H-1,3-benzoxazole-6-carboxylate?
[1-(2-chlorophenyl)triazol-4-yl]methyl 2-oxo-3H-1,3-benzoxazole-6-carboxylate has a molecular weight of 370.75 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chlorophenyl)triazol-4-yl]methyl 2-oxo-3H-1,3-benzoxazole-6-carboxylate is sourced from PubChem (CID 166230021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).