methyl 1-[(4-bromo-2-chlorophenyl)methyl]-5-propan-2-yltriazole-4-carboxylate

C14H15BrClN3O2 — CID 102644053

IUPACmethyl 1-[(4-bromo-2-chlorophenyl)methyl]-5-propan-2-yltriazole-4-carboxylate
SMILESCOC(=O)c1nnn(Cc2ccc(Br)cc2Cl)c1C(C)C
InChIInChI=1S/C14H15BrClN3O2/c1-8(2)13-12(14(20)21-3)17-18-19(13)7-9-4-5-10(15)6-11(9)16/h4-6,8H,7H2,1-3H3
InChIKeySPIVRKFBXGCPSZ-UHFFFAOYSA-N
MW372.65 g/mol
LogP3.65
Rot. Bonds4

About methyl 1-[(4-bromo-2-chlorophenyl)methyl]-5-propan-2-yltriazole-4-carboxylate

methyl 1-[(4-bromo-2-chlorophenyl)methyl]-5-propan-2-yltriazole-4-carboxylate (PubChem CID 102644053) has the molecular formula C14H15BrClN3O2 and a molecular weight of 372.65 g/mol. Its IUPAC name is methyl 1-[(4-bromo-2-chlorophenyl)methyl]-5-propan-2-yltriazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(4-bromo-2-chlorophenyl)methyl]-5-propan-2-yltriazole-4-carboxylate
PubChem CID102644053
Molecular FormulaC14H15BrClN3O2
Molecular Weight372.65 g/mol
Exact Mass371.00
IUPAC Namemethyl 1-[(4-bromo-2-chlorophenyl)methyl]-5-propan-2-yltriazole-4-carboxylate
SMILESCOC(=O)c1nnn(Cc2ccc(Br)cc2Cl)c1C(C)C
InChIInChI=1S/C14H15BrClN3O2/c1-8(2)13-12(14(20)21-3)17-18-19(13)7-9-4-5-10(15)6-11(9)16/h4-6,8H,7H2,1-3H3
InChIKeySPIVRKFBXGCPSZ-UHFFFAOYSA-N
XLogP3.65
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.65
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-[(2-chloro-4-methylphenyl)methyl]-5-propan-2-yltriazole-4-carboxylate
CID 106869336
methyl 1-[(4-bromo-2-chlorophenyl)methyl]-5-(methoxymethyl)triazole-4-carboxylate
CID 102643742
methyl 1-[(4-bromothiophen-2-yl)methyl]-5-propan-2-yltriazole-4-carboxylate
CID 102643932
ethyl 1-[(4-bromophenyl)methyl]-5-propan-2-yltriazole-4-carboxylate
CID 103105270
methyl 1-[(3,4-dimethylphenyl)methyl]-5-propan-2-yltriazole-4-carboxylate
CID 102643983
methyl 1-[(4-bromo-2-chlorophenyl)methyl]-1,2,4-triazole-3-carboxylate
CID 113234637
1-[(2,5-dichlorophenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid
CID 65321554
methyl 1-(3-hydroxy-2-methylpropyl)-5-propan-2-yltriazole-4-carboxylate
CID 102643877
methyl 1-(2-methoxyethyl)-5-propan-2-yltriazole-4-carboxylate
CID 102643916
methyl 5-propan-2-yl-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]triazole-4-carboxylate
CID 102643863
methyl 1-[2-(dimethylamino)ethyl]-5-propan-2-yltriazole-4-carboxylate
CID 102643839
methyl 1-(2-hydroxybutyl)-5-propan-2-yltriazole-4-carboxylate
CID 102644049

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(4-bromo-2-chlorophenyl)methyl]-5-propan-2-yltriazole-4-carboxylate?
The IUPAC name of methyl 1-[(4-bromo-2-chlorophenyl)methyl]-5-propan-2-yltriazole-4-carboxylate (CID 102644053) is methyl 1-[(4-bromo-2-chlorophenyl)methyl]-5-propan-2-yltriazole-4-carboxylate.
What is the SMILES notation for methyl 1-[(4-bromo-2-chlorophenyl)methyl]-5-propan-2-yltriazole-4-carboxylate?
The canonical SMILES for methyl 1-[(4-bromo-2-chlorophenyl)methyl]-5-propan-2-yltriazole-4-carboxylate is COC(=O)c1nnn(Cc2ccc(Br)cc2Cl)c1C(C)C.
What is the InChIKey of methyl 1-[(4-bromo-2-chlorophenyl)methyl]-5-propan-2-yltriazole-4-carboxylate?
The InChIKey is SPIVRKFBXGCPSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrClN3O2/c1-8(2)13-12(14(20)21-3)17-18-19(13)7-9-4-5-10(15)6-11(9)16/h4-6,8H,7H2,1-3H3.
What are the key properties of methyl 1-[(4-bromo-2-chlorophenyl)methyl]-5-propan-2-yltriazole-4-carboxylate?
methyl 1-[(4-bromo-2-chlorophenyl)methyl]-5-propan-2-yltriazole-4-carboxylate has a molecular weight of 372.65 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(4-bromo-2-chlorophenyl)methyl]-5-propan-2-yltriazole-4-carboxylate is sourced from PubChem (CID 102644053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).