benzyl 1H-1,2,4-triazole-5-carboxylate

C10H9N3O2 — CID 12866397

IUPACbenzyl 1H-1,2,4-triazole-5-carboxylate
SMILESO=C(OCc1ccccc1)c1ncn[nH]1
InChIInChI=1S/C10H9N3O2/c14-10(9-11-7-12-13-9)15-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,11,12,13)
InChIKeyRKRXBZXOVLZTQY-UHFFFAOYSA-N
MW203.20 g/mol
LogP1.16
Rot. Bonds3

About benzyl 1H-1,2,4-triazole-5-carboxylate

benzyl 1H-1,2,4-triazole-5-carboxylate (PubChem CID 12866397) has the molecular formula C10H9N3O2 and a molecular weight of 203.20 g/mol. Its IUPAC name is benzyl 1H-1,2,4-triazole-5-carboxylate.

Molecular Properties

Compound Namebenzyl 1H-1,2,4-triazole-5-carboxylate
PubChem CID12866397
Molecular FormulaC10H9N3O2
Molecular Weight203.20 g/mol
Exact Mass203.07
IUPAC Namebenzyl 1H-1,2,4-triazole-5-carboxylate
SMILESO=C(OCc1ccccc1)c1ncn[nH]1
InChIInChI=1S/C10H9N3O2/c14-10(9-11-7-12-13-9)15-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,11,12,13)
InChIKeyRKRXBZXOVLZTQY-UHFFFAOYSA-N
XLogP1.16
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.20
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-Benzyloxymethyl-1,2,4-triazole-3-carboxylic acid ethyl ester
CID 142768165
Benzyl 2-[5-(difluoromethyl)-1,2,4-triazol-1-yl]acetate
CID 121485673
Benzyl 2-[3-(difluoromethyl)-1,2,4-triazol-1-yl]acetate
CID 121485684
Benzyl 2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetate
CID 121485707
(2-Fluorophenyl)methyl 2-(3-amino-1,2,4-triazol-1-yl)acetate
CID 61315505
(3-Fluorophenyl)methyl 2-(3-amino-1,2,4-triazol-1-yl)acetate
CID 61316065
(4-Fluorophenyl)methyl 2-(3-amino-1,2,4-triazol-1-yl)acetate
CID 61316646
(2-fluorophenyl)methyl 3-amino-1H-1,2,4-triazole-5-carboxylate
CID 64332816
benzyl 5-methyl-1H-1,2,4-triazole-3-carboxylate
CID 53705216
5-(benzhydryloxymethyl)-1H-1,2,4-triazole
CID 67882362
5-(phenylmethoxymethyl)-1H-1,2,4-triazole
CID 69725235
5-methyl-3-(phenylmethoxymethyl)-1H-1,2,4-triazole
CID 70956479

Frequently Asked Questions

What is the IUPAC name of benzyl 1H-1,2,4-triazole-5-carboxylate?
The IUPAC name of benzyl 1H-1,2,4-triazole-5-carboxylate (CID 12866397) is benzyl 1H-1,2,4-triazole-5-carboxylate.
What is the SMILES notation for benzyl 1H-1,2,4-triazole-5-carboxylate?
The canonical SMILES for benzyl 1H-1,2,4-triazole-5-carboxylate is O=C(OCc1ccccc1)c1ncn[nH]1.
What is the InChIKey of benzyl 1H-1,2,4-triazole-5-carboxylate?
The InChIKey is RKRXBZXOVLZTQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O2/c14-10(9-11-7-12-13-9)15-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,11,12,13).
What are the key properties of benzyl 1H-1,2,4-triazole-5-carboxylate?
benzyl 1H-1,2,4-triazole-5-carboxylate has a molecular weight of 203.20 g/mol, XLogP of 1.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1H-1,2,4-triazole-5-carboxylate is sourced from PubChem (CID 12866397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).