3-(1,2,4-triazol-1-ylmethyl)benzoate

C10H8N3O2- — CID 7219985

IUPAC3-(1,2,4-triazol-1-ylmethyl)benzoate
SMILESO=C([O-])c1cccc(Cn2cncn2)c1
InChIInChI=1S/C10H9N3O2/c14-10(15)9-3-1-2-8(4-9)5-13-7-11-6-12-13/h1-4,6-7H,5H2,(H,14,15)/p-1
InChIKeyXIJPFLBFQZEFKY-UHFFFAOYSA-M
MW202.19 g/mol
LogP-0.31
Rot. Bonds3

About 3-(1,2,4-triazol-1-ylmethyl)benzoate

3-(1,2,4-triazol-1-ylmethyl)benzoate (PubChem CID 7219985) has the molecular formula C10H8N3O2- and a molecular weight of 202.19 g/mol. Its IUPAC name is 3-(1,2,4-triazol-1-ylmethyl)benzoate.

Molecular Properties

Compound Name3-(1,2,4-triazol-1-ylmethyl)benzoate
PubChem CID7219985
Molecular FormulaC10H8N3O2-
Molecular Weight202.19 g/mol
Exact Mass202.06
IUPAC Name3-(1,2,4-triazol-1-ylmethyl)benzoate
SMILESO=C([O-])c1cccc(Cn2cncn2)c1
InChIInChI=1S/C10H9N3O2/c14-10(15)9-3-1-2-8(4-9)5-13-7-11-6-12-13/h1-4,6-7H,5H2,(H,14,15)/p-1
InChIKeyXIJPFLBFQZEFKY-UHFFFAOYSA-M
XLogP-0.31
TPSA70.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.19
LogP ≤ 5-0.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1,2,4-triazol-1-ylmethyl)benzoic acid
CID 3159713
N-[(4-methylphenyl)methyl]-3-(1,2,4-triazol-1-ylmethyl)benzamide
CID 46394848
dicopper;bis(pyridine-2,6-dicarboxylate);1-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-1,2,4-triazole;tetrahydrate
CID 139081457
3-(imidazol-1-ylmethyl)benzoate
CID 7219979
4-[3-(1,2,4-triazol-1-ylmethyl)phenyl]phenol
CID 23585512
3,5-dichloro-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]benzamide
CID 55751554
2,2-dimethyl-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide
CID 61034736
[3-(4-hydroxyphenyl)pyrrolidin-1-yl]-[3-(1,2,4-triazol-1-ylmethyl)phenyl]methanone
CID 166247244
1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazole
CID 23274336
3-[(4-chloro-3-nitropyrazol-1-yl)methyl]benzoate
CID 6949091
N-[3-methyl-5-(trifluoromethyl)phenyl]-3-(1,2,4-triazol-1-ylmethyl)benzamide
CID 166366217
4-(diethylaminomethyl)-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]benzamide
CID 55867992

Frequently Asked Questions

What is the IUPAC name of 3-(1,2,4-triazol-1-ylmethyl)benzoate?
The IUPAC name of 3-(1,2,4-triazol-1-ylmethyl)benzoate (CID 7219985) is 3-(1,2,4-triazol-1-ylmethyl)benzoate.
What is the SMILES notation for 3-(1,2,4-triazol-1-ylmethyl)benzoate?
The canonical SMILES for 3-(1,2,4-triazol-1-ylmethyl)benzoate is O=C([O-])c1cccc(Cn2cncn2)c1.
What is the InChIKey of 3-(1,2,4-triazol-1-ylmethyl)benzoate?
The InChIKey is XIJPFLBFQZEFKY-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H9N3O2/c14-10(15)9-3-1-2-8(4-9)5-13-7-11-6-12-13/h1-4,6-7H,5H2,(H,14,15)/p-1.
What are the key properties of 3-(1,2,4-triazol-1-ylmethyl)benzoate?
3-(1,2,4-triazol-1-ylmethyl)benzoate has a molecular weight of 202.19 g/mol, XLogP of -0.31, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2,4-triazol-1-ylmethyl)benzoate is sourced from PubChem (CID 7219985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).