sodium 1-benzyl-5-chlorotriazole-4-carboxylate

C10H7ClN3NaO2 — CID 23680283

IUPACsodium 1-benzyl-5-chlorotriazole-4-carboxylate
SMILESO=C([O-])c1nnn(Cc2ccccc2)c1Cl.[Na+]
InChIInChI=1S/C10H8ClN3O2.Na/c11-9-8(10(15)16)12-13-14(9)6-7-4-2-1-3-5-7;/h1-5H,6H2,(H,15,16);/q;+1/p-1
InChIKeyBPQISWPUOLQIJQ-UHFFFAOYSA-M
MW259.63 g/mol
LogP-2.65
Rot. Bonds3

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

sodium 1-benzyl-5-chlorotriazole-4-carboxylate (PubChem CID 23680283) has the molecular formula C10H7ClN3NaO2 and a molecular weight of 259.63 g/mol. Its IUPAC name is sodium 1-benzyl-5-chlorotriazole-4-carboxylate.

Molecular Properties

Compound Namesodium 1-benzyl-5-chlorotriazole-4-carboxylate
PubChem CID23680283
Molecular FormulaC10H7ClN3NaO2
Molecular Weight259.63 g/mol
Exact Mass259.01
IUPAC Namesodium 1-benzyl-5-chlorotriazole-4-carboxylate
SMILESO=C([O-])c1nnn(Cc2ccccc2)c1Cl.[Na+]
InChIInChI=1S/C10H8ClN3O2.Na/c11-9-8(10(15)16)12-13-14(9)6-7-4-2-1-3-5-7;/h1-5H,6H2,(H,15,16);/q;+1/p-1
InChIKeyBPQISWPUOLQIJQ-UHFFFAOYSA-M
XLogP-2.65
TPSA70.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.63
LogP ≤ 5-2.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-benzyl-5-chlorotriazole-4-carboxylate
CID 5227563
1-(5-amino-1-benzyltriazol-4-yl)ethanone
CID 130018260
5-chloro-1-[(3-methylphenyl)methyl]triazole-4-carboxylic acid
CID 102544050
(1-benzyl-5-chlorotriazol-4-yl)-[(3S,5S)-3,5-dimethylpiperidin-1-yl]methanone
CID 97458753
1-benzyl-5-chlorotriazole-4-carbaldehyde
CID 13413902
5-amino-1-benzyl-N-[(2-chlorophenyl)methyl]triazole-4-carboxamide
CID 7385903
5-amino-1-[(4-chlorophenyl)methyl]triazole-4-carboxylic acid
CID 46948721
1-benzylindazole-3-carboxylate
CID 22239042
methyl 5-chloro-1-[(4-methylphenyl)methyl]triazole-4-carboxylate
CID 170267219
5-chloro-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid
CID 13436393
1-benzyl-5-chloro-N-(2-morpholin-4-ylethyl)triazole-4-carboxamide
CID 91938567
1-benzyl-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 66849727

Frequently Asked Questions

What is the IUPAC name of sodium 1-benzyl-5-chlorotriazole-4-carboxylate?
The IUPAC name of sodium 1-benzyl-5-chlorotriazole-4-carboxylate (CID 23680283) is sodium 1-benzyl-5-chlorotriazole-4-carboxylate.
What is the SMILES notation for sodium 1-benzyl-5-chlorotriazole-4-carboxylate?
The canonical SMILES for sodium 1-benzyl-5-chlorotriazole-4-carboxylate is O=C([O-])c1nnn(Cc2ccccc2)c1Cl.[Na+].
What is the InChIKey of sodium 1-benzyl-5-chlorotriazole-4-carboxylate?
The InChIKey is BPQISWPUOLQIJQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H8ClN3O2.Na/c11-9-8(10(15)16)12-13-14(9)6-7-4-2-1-3-5-7;/h1-5H,6H2,(H,15,16);/q;+1/p-1.
What are the key properties of sodium 1-benzyl-5-chlorotriazole-4-carboxylate?
sodium 1-benzyl-5-chlorotriazole-4-carboxylate has a molecular weight of 259.63 g/mol, XLogP of -2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-benzyl-5-chlorotriazole-4-carboxylate is sourced from PubChem (CID 23680283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).