benzyl 1-(3-chloro-4-methylphenyl)-5-methyltriazole-4-carboxylate

C18H16ClN3O2 — CID 50742914

IUPACbenzyl 1-(3-chloro-4-methylphenyl)-5-methyltriazole-4-carboxylate
SMILESCc1ccc(-n2nnc(C(=O)OCc3ccccc3)c2C)cc1Cl
InChIInChI=1S/C18H16ClN3O2/c1-12-8-9-15(10-16(12)19)22-13(2)17(20-21-22)18(23)24-11-14-6-4-3-5-7-14/h3-10H,11H2,1-2H3
InChIKeyWMHHYOAAKKYAIY-UHFFFAOYSA-N
MW341.80 g/mol
LogP3.89
Rot. Bonds4

About benzyl 1-(3-chloro-4-methylphenyl)-5-methyltriazole-4-carboxylate

benzyl 1-(3-chloro-4-methylphenyl)-5-methyltriazole-4-carboxylate (PubChem CID 50742914) has the molecular formula C18H16ClN3O2 and a molecular weight of 341.80 g/mol. Its IUPAC name is benzyl 1-(3-chloro-4-methylphenyl)-5-methyltriazole-4-carboxylate.

Molecular Properties

Compound Namebenzyl 1-(3-chloro-4-methylphenyl)-5-methyltriazole-4-carboxylate
PubChem CID50742914
Molecular FormulaC18H16ClN3O2
Molecular Weight341.80 g/mol
Exact Mass341.09
IUPAC Namebenzyl 1-(3-chloro-4-methylphenyl)-5-methyltriazole-4-carboxylate
SMILESCc1ccc(-n2nnc(C(=O)OCc3ccccc3)c2C)cc1Cl
InChIInChI=1S/C18H16ClN3O2/c1-12-8-9-15(10-16(12)19)22-13(2)17(20-21-22)18(23)24-11-14-6-4-3-5-7-14/h3-10H,11H2,1-2H3
InChIKeyWMHHYOAAKKYAIY-UHFFFAOYSA-N
XLogP3.89
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.80
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2,4-dimethylphenyl)methyl 1-(3-chloro-4-methylphenyl)-5-methyltriazole-4-carboxylate
CID 50742885
1-(3-chloro-4-methylphenyl)-5-methyltriazole-4-carboxamide
CID 82198923
(4-fluorophenyl)methyl 1-(3,4-dimethylphenyl)-5-methyltriazole-4-carboxylate
CID 50763836
(3-methylphenyl)methyl 1-(4-chlorophenyl)-5-methyltriazole-4-carboxylate
CID 42585510
(4-chlorophenyl)methyl 1-(4-ethylphenyl)-5-methyltriazole-4-carboxylate
CID 50763975
(3-fluorophenyl)methyl 5-methyl-1-phenyltriazole-4-carboxylate
CID 50742900
[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl 1-(3-chloro-4-methylphenyl)-5-methyltriazole-4-carboxylate
CID 42585457
1-(3-chloro-4-methylphenyl)-N-[(3-chlorophenyl)methyl]-5-methyltriazole-4-carboxamide
CID 46858118
1-(3-chloro-4-methylphenyl)-N-[(2-chlorophenyl)methyl]-5-methyltriazole-4-carboxamide
CID 46858117
(2-chlorophenyl)methyl 1-(4-bromophenyl)-5-methyltriazole-4-carboxylate
CID 42585419
(3-methylphenyl)methyl 1-(4-methoxyphenyl)-5-methyltriazole-4-carboxylate
CID 42585435
(3-methylphenyl)methyl 1-(3-fluorophenyl)-5-methyltriazole-4-carboxylate
CID 50764009

Frequently Asked Questions

What is the IUPAC name of benzyl 1-(3-chloro-4-methylphenyl)-5-methyltriazole-4-carboxylate?
The IUPAC name of benzyl 1-(3-chloro-4-methylphenyl)-5-methyltriazole-4-carboxylate (CID 50742914) is benzyl 1-(3-chloro-4-methylphenyl)-5-methyltriazole-4-carboxylate.
What is the SMILES notation for benzyl 1-(3-chloro-4-methylphenyl)-5-methyltriazole-4-carboxylate?
The canonical SMILES for benzyl 1-(3-chloro-4-methylphenyl)-5-methyltriazole-4-carboxylate is Cc1ccc(-n2nnc(C(=O)OCc3ccccc3)c2C)cc1Cl.
What is the InChIKey of benzyl 1-(3-chloro-4-methylphenyl)-5-methyltriazole-4-carboxylate?
The InChIKey is WMHHYOAAKKYAIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O2/c1-12-8-9-15(10-16(12)19)22-13(2)17(20-21-22)18(23)24-11-14-6-4-3-5-7-14/h3-10H,11H2,1-2H3.
What are the key properties of benzyl 1-(3-chloro-4-methylphenyl)-5-methyltriazole-4-carboxylate?
benzyl 1-(3-chloro-4-methylphenyl)-5-methyltriazole-4-carboxylate has a molecular weight of 341.80 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-(3-chloro-4-methylphenyl)-5-methyltriazole-4-carboxylate is sourced from PubChem (CID 50742914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).