methyl 1-[(3,4-dimethylphenyl)methyl]-5-propan-2-yltriazole-4-carboxylate

C16H21N3O2 — CID 102643983

IUPACmethyl 1-[(3,4-dimethylphenyl)methyl]-5-propan-2-yltriazole-4-carboxylate
SMILESCOC(=O)c1nnn(Cc2ccc(C)c(C)c2)c1C(C)C
InChIInChI=1S/C16H21N3O2/c1-10(2)15-14(16(20)21-5)17-18-19(15)9-13-7-6-11(3)12(4)8-13/h6-8,10H,9H2,1-5H3
InChIKeyQWASQAPXXMICNU-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.85
Rot. Bonds4

About methyl 1-[(3,4-dimethylphenyl)methyl]-5-propan-2-yltriazole-4-carboxylate

methyl 1-[(3,4-dimethylphenyl)methyl]-5-propan-2-yltriazole-4-carboxylate (PubChem CID 102643983) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is methyl 1-[(3,4-dimethylphenyl)methyl]-5-propan-2-yltriazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(3,4-dimethylphenyl)methyl]-5-propan-2-yltriazole-4-carboxylate
PubChem CID102643983
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Namemethyl 1-[(3,4-dimethylphenyl)methyl]-5-propan-2-yltriazole-4-carboxylate
SMILESCOC(=O)c1nnn(Cc2ccc(C)c(C)c2)c1C(C)C
InChIInChI=1S/C16H21N3O2/c1-10(2)15-14(16(20)21-5)17-18-19(15)9-13-7-6-11(3)12(4)8-13/h6-8,10H,9H2,1-5H3
InChIKeyQWASQAPXXMICNU-UHFFFAOYSA-N
XLogP2.85
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-[(3,4-dimethylphenyl)methyl]-5-propyltriazole-4-carboxylate
CID 103113626
methyl 1-[(2-chloro-4-methylphenyl)methyl]-5-propan-2-yltriazole-4-carboxylate
CID 106869336
5-(difluoromethyl)-1-[(3,4-dimethylphenyl)methyl]triazole-4-carboxylic acid
CID 102644615
ethyl 1-[(4-bromophenyl)methyl]-5-propan-2-yltriazole-4-carboxylate
CID 103105270
methyl 1-[(4-bromothiophen-2-yl)methyl]-5-propan-2-yltriazole-4-carboxylate
CID 102643932
methyl 1-[(4-bromo-2-chlorophenyl)methyl]-5-propan-2-yltriazole-4-carboxylate
CID 102644053
methyl 1-(2-methoxyethyl)-5-propan-2-yltriazole-4-carboxylate
CID 102643916
methyl 1-(3-hydroxy-2-methylpropyl)-5-propan-2-yltriazole-4-carboxylate
CID 102643877
1-[(3,4-difluorophenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid
CID 82929585
methyl 5-propan-2-yl-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]triazole-4-carboxylate
CID 102643863
ethyl 5-propan-2-yl-1-(pyridin-3-ylmethyl)triazole-4-carboxylate
CID 103105296
methyl 1-[2-(dimethylamino)ethyl]-5-propan-2-yltriazole-4-carboxylate
CID 102643839

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(3,4-dimethylphenyl)methyl]-5-propan-2-yltriazole-4-carboxylate?
The IUPAC name of methyl 1-[(3,4-dimethylphenyl)methyl]-5-propan-2-yltriazole-4-carboxylate (CID 102643983) is methyl 1-[(3,4-dimethylphenyl)methyl]-5-propan-2-yltriazole-4-carboxylate.
What is the SMILES notation for methyl 1-[(3,4-dimethylphenyl)methyl]-5-propan-2-yltriazole-4-carboxylate?
The canonical SMILES for methyl 1-[(3,4-dimethylphenyl)methyl]-5-propan-2-yltriazole-4-carboxylate is COC(=O)c1nnn(Cc2ccc(C)c(C)c2)c1C(C)C.
What is the InChIKey of methyl 1-[(3,4-dimethylphenyl)methyl]-5-propan-2-yltriazole-4-carboxylate?
The InChIKey is QWASQAPXXMICNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-10(2)15-14(16(20)21-5)17-18-19(15)9-13-7-6-11(3)12(4)8-13/h6-8,10H,9H2,1-5H3.
What are the key properties of methyl 1-[(3,4-dimethylphenyl)methyl]-5-propan-2-yltriazole-4-carboxylate?
methyl 1-[(3,4-dimethylphenyl)methyl]-5-propan-2-yltriazole-4-carboxylate has a molecular weight of 287.36 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(3,4-dimethylphenyl)methyl]-5-propan-2-yltriazole-4-carboxylate is sourced from PubChem (CID 102643983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).