1-benzyl-5-chlorotriazole-4-carboxylate

C10H7ClN3O2- — CID 5227563

IUPAC1-benzyl-5-chlorotriazole-4-carboxylate
SMILESO=C([O-])c1nnn(Cc2ccccc2)c1Cl
InChIInChI=1S/C10H8ClN3O2/c11-9-8(10(15)16)12-13-14(9)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,15,16)/p-1
InChIKeyWSKMGVNZKHXHLT-UHFFFAOYSA-M
MW236.64 g/mol
LogP0.34
Rot. Bonds3

About 1-benzyl-5-chlorotriazole-4-carboxylate

1-benzyl-5-chlorotriazole-4-carboxylate (PubChem CID 5227563) has the molecular formula C10H7ClN3O2- and a molecular weight of 236.64 g/mol. Its IUPAC name is 1-benzyl-5-chlorotriazole-4-carboxylate.

Molecular Properties

Compound Name1-benzyl-5-chlorotriazole-4-carboxylate
PubChem CID5227563
Molecular FormulaC10H7ClN3O2-
Molecular Weight236.64 g/mol
Exact Mass236.02
IUPAC Name1-benzyl-5-chlorotriazole-4-carboxylate
SMILESO=C([O-])c1nnn(Cc2ccccc2)c1Cl
InChIInChI=1S/C10H8ClN3O2/c11-9-8(10(15)16)12-13-14(9)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,15,16)/p-1
InChIKeyWSKMGVNZKHXHLT-UHFFFAOYSA-M
XLogP0.34
TPSA70.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.64
LogP ≤ 50.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-chlorotriazole-4-carboxylate?
The IUPAC name of 1-benzyl-5-chlorotriazole-4-carboxylate (CID 5227563) is 1-benzyl-5-chlorotriazole-4-carboxylate.
What is the SMILES notation for 1-benzyl-5-chlorotriazole-4-carboxylate?
The canonical SMILES for 1-benzyl-5-chlorotriazole-4-carboxylate is O=C([O-])c1nnn(Cc2ccccc2)c1Cl.
What is the InChIKey of 1-benzyl-5-chlorotriazole-4-carboxylate?
The InChIKey is WSKMGVNZKHXHLT-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H8ClN3O2/c11-9-8(10(15)16)12-13-14(9)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,15,16)/p-1.
What are the key properties of 1-benzyl-5-chlorotriazole-4-carboxylate?
1-benzyl-5-chlorotriazole-4-carboxylate has a molecular weight of 236.64 g/mol, XLogP of 0.34, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-chlorotriazole-4-carboxylate is sourced from PubChem (CID 5227563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).