methyl 4-(triazol-2-yl)benzoate

C10H9N3O2 — CID 135085591

IUPACmethyl 4-(triazol-2-yl)benzoate
SMILESCOC(=O)c1ccc(-n2nccn2)cc1
InChIInChI=1S/C10H9N3O2/c1-15-10(14)8-2-4-9(5-3-8)13-11-6-7-12-13/h2-7H,1H3
InChIKeyBYQSANVZCGTYFO-UHFFFAOYSA-N
MW203.20 g/mol
LogP1.05
Rot. Bonds2

About methyl 4-(triazol-2-yl)benzoate

methyl 4-(triazol-2-yl)benzoate (PubChem CID 135085591) has the molecular formula C10H9N3O2 and a molecular weight of 203.20 g/mol. Its IUPAC name is methyl 4-(triazol-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(triazol-2-yl)benzoate
PubChem CID135085591
Molecular FormulaC10H9N3O2
Molecular Weight203.20 g/mol
Exact Mass203.07
IUPAC Namemethyl 4-(triazol-2-yl)benzoate
SMILESCOC(=O)c1ccc(-n2nccn2)cc1
InChIInChI=1S/C10H9N3O2/c1-15-10(14)8-2-4-9(5-3-8)13-11-6-7-12-13/h2-7H,1H3
InChIKeyBYQSANVZCGTYFO-UHFFFAOYSA-N
XLogP1.05
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.20
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-methyl-2-(2H-1,2,3-triazol-2-yl)benzoic acid
CID 53260165
4-(4-Methyl-1-oxido-2-triazol-1-iumyl)benzoic acid
CID 3242620
(2-Phenyltriazol-4-yl)methyl benzoate
CID 145954020
4-(1H-1,2,3-Triazole-1-yl)benzoic acid ethyl ester
CID 77174588
4-(4-Acetyltriazol-2-yl)-2-fluorobenzoic acid
CID 117701023
Ethyl 2-(3-fluoro-4-methoxycarbonylphenyl)triazole-4-carboxylate
CID 117701052
2-fluoro-4-[4-[(1S)-1-hydroxyethyl]triazol-2-yl]benzoic acid
CID 117701063
Methyl 2-fluoro-4-(4-propanoyltriazol-2-yl)benzoate
CID 117701077
2-Fluoro-4-[4-(1-hydroxypropyl)triazol-2-yl]benzoic acid
CID 117701083
2-(3-Fluoro-4-methoxycarbonylphenyl)triazole-4-carboxylic acid
CID 117701126
Methyl 4-(4-acetyltriazol-2-yl)-2-fluorobenzoate
CID 117701130
2-Fluoro-4-[4-(1-hydroxyethyl)triazol-2-yl]benzoic acid
CID 117701159

Frequently Asked Questions

What is the IUPAC name of methyl 4-(triazol-2-yl)benzoate?
The IUPAC name of methyl 4-(triazol-2-yl)benzoate (CID 135085591) is methyl 4-(triazol-2-yl)benzoate.
What is the SMILES notation for methyl 4-(triazol-2-yl)benzoate?
The canonical SMILES for methyl 4-(triazol-2-yl)benzoate is COC(=O)c1ccc(-n2nccn2)cc1.
What is the InChIKey of methyl 4-(triazol-2-yl)benzoate?
The InChIKey is BYQSANVZCGTYFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O2/c1-15-10(14)8-2-4-9(5-3-8)13-11-6-7-12-13/h2-7H,1H3.
What are the key properties of methyl 4-(triazol-2-yl)benzoate?
methyl 4-(triazol-2-yl)benzoate has a molecular weight of 203.20 g/mol, XLogP of 1.05, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(triazol-2-yl)benzoate is sourced from PubChem (CID 135085591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).