(2-chlorophenyl)methyl 1-(4-bromophenyl)-5-methyltriazole-4-carboxylate

C17H13BrClN3O2 — CID 42585419

IUPAC(2-chlorophenyl)methyl 1-(4-bromophenyl)-5-methyltriazole-4-carboxylate
SMILESCc1c(C(=O)OCc2ccccc2Cl)nnn1-c1ccc(Br)cc1
InChIInChI=1S/C17H13BrClN3O2/c1-11-16(17(23)24-10-12-4-2-3-5-15(12)19)20-21-22(11)14-8-6-13(18)7-9-14/h2-9H,10H2,1H3
InChIKeyVCCZOAFUHAMTBK-UHFFFAOYSA-N
MW406.67 g/mol
LogP4.35
Rot. Bonds4

About (2-chlorophenyl)methyl 1-(4-bromophenyl)-5-methyltriazole-4-carboxylate

(2-chlorophenyl)methyl 1-(4-bromophenyl)-5-methyltriazole-4-carboxylate (PubChem CID 42585419) has the molecular formula C17H13BrClN3O2 and a molecular weight of 406.67 g/mol. Its IUPAC name is (2-chlorophenyl)methyl 1-(4-bromophenyl)-5-methyltriazole-4-carboxylate.

Molecular Properties

Compound Name(2-chlorophenyl)methyl 1-(4-bromophenyl)-5-methyltriazole-4-carboxylate
PubChem CID42585419
Molecular FormulaC17H13BrClN3O2
Molecular Weight406.67 g/mol
Exact Mass404.99
IUPAC Name(2-chlorophenyl)methyl 1-(4-bromophenyl)-5-methyltriazole-4-carboxylate
SMILESCc1c(C(=O)OCc2ccccc2Cl)nnn1-c1ccc(Br)cc1
InChIInChI=1S/C17H13BrClN3O2/c1-11-16(17(23)24-10-12-4-2-3-5-15(12)19)20-21-22(11)14-8-6-13(18)7-9-14/h2-9H,10H2,1H3
InChIKeyVCCZOAFUHAMTBK-UHFFFAOYSA-N
XLogP4.35
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.67
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2-methylphenyl)methyl 1-(4-methoxyphenyl)-5-methyltriazole-4-carboxylate
CID 42585439
benzyl 1-(3-chloro-4-methylphenyl)-5-methyltriazole-4-carboxylate
CID 50742914
(4-chlorophenyl)methyl 1-(4-ethylphenyl)-5-methyltriazole-4-carboxylate
CID 50763975
(2,4-dimethylphenyl)methyl 1-(3-chloro-4-methylphenyl)-5-methyltriazole-4-carboxylate
CID 50742885
ethyl 5-methyl-1-(4-phenylselanylphenyl)triazole-4-carboxylate
CID 102311928
(3-methylphenyl)methyl 1-(4-chlorophenyl)-5-methyltriazole-4-carboxylate
CID 42585510
1-(4-bromophenyl)-N-[(2-methoxyphenyl)methyl]-5-methyltriazole-4-carboxamide
CID 46858203
1-(4-bromophenyl)-N-[(2-ethoxyphenyl)methyl]-5-methyltriazole-4-carboxamide
CID 46858206
ethyl 5-(chloromethyl)-1-[(2-chlorophenyl)methyl]triazole-4-carboxylate
CID 103109438
ethyl 1-(4-methoxyphenyl)-5-methyltriazole-4-carboxylate
CID 43836208
ethyl 1-(3-chloro-2-methylphenyl)-5-methyltriazole-4-carboxylate
CID 43836315
ethyl 5-methyl-1-pyridin-4-yltriazole-4-carboxylate
CID 101043740

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)methyl 1-(4-bromophenyl)-5-methyltriazole-4-carboxylate?
The IUPAC name of (2-chlorophenyl)methyl 1-(4-bromophenyl)-5-methyltriazole-4-carboxylate (CID 42585419) is (2-chlorophenyl)methyl 1-(4-bromophenyl)-5-methyltriazole-4-carboxylate.
What is the SMILES notation for (2-chlorophenyl)methyl 1-(4-bromophenyl)-5-methyltriazole-4-carboxylate?
The canonical SMILES for (2-chlorophenyl)methyl 1-(4-bromophenyl)-5-methyltriazole-4-carboxylate is Cc1c(C(=O)OCc2ccccc2Cl)nnn1-c1ccc(Br)cc1.
What is the InChIKey of (2-chlorophenyl)methyl 1-(4-bromophenyl)-5-methyltriazole-4-carboxylate?
The InChIKey is VCCZOAFUHAMTBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrClN3O2/c1-11-16(17(23)24-10-12-4-2-3-5-15(12)19)20-21-22(11)14-8-6-13(18)7-9-14/h2-9H,10H2,1H3.
What are the key properties of (2-chlorophenyl)methyl 1-(4-bromophenyl)-5-methyltriazole-4-carboxylate?
(2-chlorophenyl)methyl 1-(4-bromophenyl)-5-methyltriazole-4-carboxylate has a molecular weight of 406.67 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)methyl 1-(4-bromophenyl)-5-methyltriazole-4-carboxylate is sourced from PubChem (CID 42585419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).