(2,4-dimethylphenyl)methyl 1-(3-chloro-4-methylphenyl)-5-methyltriazole-4-carboxylate

C20H20ClN3O2 — CID 50742885

IUPAC(2,4-dimethylphenyl)methyl 1-(3-chloro-4-methylphenyl)-5-methyltriazole-4-carboxylate
SMILESCc1ccc(COC(=O)c2nnn(-c3ccc(C)c(Cl)c3)c2C)c(C)c1
InChIInChI=1S/C20H20ClN3O2/c1-12-5-7-16(14(3)9-12)11-26-20(25)19-15(4)24(23-22-19)17-8-6-13(2)18(21)10-17/h5-10H,11H2,1-4H3
InChIKeyWVVACUHMLWGCTR-UHFFFAOYSA-N
MW369.85 g/mol
LogP4.51
Rot. Bonds4

About (2,4-dimethylphenyl)methyl 1-(3-chloro-4-methylphenyl)-5-methyltriazole-4-carboxylate

(2,4-dimethylphenyl)methyl 1-(3-chloro-4-methylphenyl)-5-methyltriazole-4-carboxylate (PubChem CID 50742885) has the molecular formula C20H20ClN3O2 and a molecular weight of 369.85 g/mol. Its IUPAC name is (2,4-dimethylphenyl)methyl 1-(3-chloro-4-methylphenyl)-5-methyltriazole-4-carboxylate.

Molecular Properties

Compound Name(2,4-dimethylphenyl)methyl 1-(3-chloro-4-methylphenyl)-5-methyltriazole-4-carboxylate
PubChem CID50742885
Molecular FormulaC20H20ClN3O2
Molecular Weight369.85 g/mol
Exact Mass369.12
IUPAC Name(2,4-dimethylphenyl)methyl 1-(3-chloro-4-methylphenyl)-5-methyltriazole-4-carboxylate
SMILESCc1ccc(COC(=O)c2nnn(-c3ccc(C)c(Cl)c3)c2C)c(C)c1
InChIInChI=1S/C20H20ClN3O2/c1-12-5-7-16(14(3)9-12)11-26-20(25)19-15(4)24(23-22-19)17-8-6-13(2)18(21)10-17/h5-10H,11H2,1-4H3
InChIKeyWVVACUHMLWGCTR-UHFFFAOYSA-N
XLogP4.51
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.85
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 1-(3-chloro-4-methylphenyl)-5-methyltriazole-4-carboxylate
CID 50742914
[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)-5-methyltriazole-4-carboxamide
CID 82198923
1-(3-chloro-4-methylphenyl)-5-methyl-N-(4-methylphenyl)triazole-4-carboxamide
CID 7184921
(2-chlorophenyl)methyl 1-(4-bromophenyl)-5-methyltriazole-4-carboxylate
CID 42585419
(3-methylphenyl)methyl 1-(4-chlorophenyl)-5-methyltriazole-4-carboxylate
CID 42585510
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(3,4-dimethylphenyl)-5-methyltriazole-4-carboxylate
CID 121020838
(2-methylphenyl)methyl 1-(4-methoxyphenyl)-5-methyltriazole-4-carboxylate
CID 42585439
(4-fluorophenyl)methyl 1-(3,4-dimethylphenyl)-5-methyltriazole-4-carboxylate
CID 50763836
ethyl 1-(3,4-difluorophenyl)-5-methyltriazole-4-carboxylate
CID 58191733
1-(3-chloro-4-methylphenyl)-N-[(2-chlorophenyl)methyl]-5-methyltriazole-4-carboxamide
CID 46858117
(4-chlorophenyl)methyl 1-(4-ethylphenyl)-5-methyltriazole-4-carboxylate
CID 50763975

Frequently Asked Questions

What is the IUPAC name of (2,4-dimethylphenyl)methyl 1-(3-chloro-4-methylphenyl)-5-methyltriazole-4-carboxylate?
The IUPAC name of (2,4-dimethylphenyl)methyl 1-(3-chloro-4-methylphenyl)-5-methyltriazole-4-carboxylate (CID 50742885) is (2,4-dimethylphenyl)methyl 1-(3-chloro-4-methylphenyl)-5-methyltriazole-4-carboxylate.
What is the SMILES notation for (2,4-dimethylphenyl)methyl 1-(3-chloro-4-methylphenyl)-5-methyltriazole-4-carboxylate?
The canonical SMILES for (2,4-dimethylphenyl)methyl 1-(3-chloro-4-methylphenyl)-5-methyltriazole-4-carboxylate is Cc1ccc(COC(=O)c2nnn(-c3ccc(C)c(Cl)c3)c2C)c(C)c1.
What is the InChIKey of (2,4-dimethylphenyl)methyl 1-(3-chloro-4-methylphenyl)-5-methyltriazole-4-carboxylate?
The InChIKey is WVVACUHMLWGCTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O2/c1-12-5-7-16(14(3)9-12)11-26-20(25)19-15(4)24(23-22-19)17-8-6-13(2)18(21)10-17/h5-10H,11H2,1-4H3.
What are the key properties of (2,4-dimethylphenyl)methyl 1-(3-chloro-4-methylphenyl)-5-methyltriazole-4-carboxylate?
(2,4-dimethylphenyl)methyl 1-(3-chloro-4-methylphenyl)-5-methyltriazole-4-carboxylate has a molecular weight of 369.85 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethylphenyl)methyl 1-(3-chloro-4-methylphenyl)-5-methyltriazole-4-carboxylate is sourced from PubChem (CID 50742885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).