methyl 1-[(2-chloro-4-methylphenyl)methyl]-5-propan-2-yltriazole-4-carboxylate

C15H18ClN3O2 — CID 106869336

IUPACmethyl 1-[(2-chloro-4-methylphenyl)methyl]-5-propan-2-yltriazole-4-carboxylate
SMILESCOC(=O)c1nnn(Cc2ccc(C)cc2Cl)c1C(C)C
InChIInChI=1S/C15H18ClN3O2/c1-9(2)14-13(15(20)21-4)17-18-19(14)8-11-6-5-10(3)7-12(11)16/h5-7,9H,8H2,1-4H3
InChIKeyMWOLQTIVOIUASF-UHFFFAOYSA-N
MW307.78 g/mol
LogP3.20
Rot. Bonds4

About methyl 1-[(2-chloro-4-methylphenyl)methyl]-5-propan-2-yltriazole-4-carboxylate

methyl 1-[(2-chloro-4-methylphenyl)methyl]-5-propan-2-yltriazole-4-carboxylate (PubChem CID 106869336) has the molecular formula C15H18ClN3O2 and a molecular weight of 307.78 g/mol. Its IUPAC name is methyl 1-[(2-chloro-4-methylphenyl)methyl]-5-propan-2-yltriazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(2-chloro-4-methylphenyl)methyl]-5-propan-2-yltriazole-4-carboxylate
PubChem CID106869336
Molecular FormulaC15H18ClN3O2
Molecular Weight307.78 g/mol
Exact Mass307.11
IUPAC Namemethyl 1-[(2-chloro-4-methylphenyl)methyl]-5-propan-2-yltriazole-4-carboxylate
SMILESCOC(=O)c1nnn(Cc2ccc(C)cc2Cl)c1C(C)C
InChIInChI=1S/C15H18ClN3O2/c1-9(2)14-13(15(20)21-4)17-18-19(14)8-11-6-5-10(3)7-12(11)16/h5-7,9H,8H2,1-4H3
InChIKeyMWOLQTIVOIUASF-UHFFFAOYSA-N
XLogP3.20
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.78
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-[(4-bromo-2-chlorophenyl)methyl]-5-propan-2-yltriazole-4-carboxylate
CID 102644053
methyl 1-[(3,4-dimethylphenyl)methyl]-5-propan-2-yltriazole-4-carboxylate
CID 102643983
methyl 1-[(4-bromothiophen-2-yl)methyl]-5-propan-2-yltriazole-4-carboxylate
CID 102643932
methyl 1-[(4-bromo-2-chlorophenyl)methyl]-5-(methoxymethyl)triazole-4-carboxylate
CID 102643742
1-[(2,5-dichlorophenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid
CID 65321554
ethyl 1-[(4-bromophenyl)methyl]-5-propan-2-yltriazole-4-carboxylate
CID 103105270
methyl 5-chloro-1-[(4-methylphenyl)methyl]triazole-4-carboxylate
CID 170267219
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-oxo-2-(propan-2-ylamino)ethyl]-5-propan-2-yltriazole-4-carboxylate
CID 102644010
methyl 1-(2-hydroxybutyl)-5-propan-2-yltriazole-4-carboxylate
CID 102644049

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(2-chloro-4-methylphenyl)methyl]-5-propan-2-yltriazole-4-carboxylate?
The IUPAC name of methyl 1-[(2-chloro-4-methylphenyl)methyl]-5-propan-2-yltriazole-4-carboxylate (CID 106869336) is methyl 1-[(2-chloro-4-methylphenyl)methyl]-5-propan-2-yltriazole-4-carboxylate.
What is the SMILES notation for methyl 1-[(2-chloro-4-methylphenyl)methyl]-5-propan-2-yltriazole-4-carboxylate?
The canonical SMILES for methyl 1-[(2-chloro-4-methylphenyl)methyl]-5-propan-2-yltriazole-4-carboxylate is COC(=O)c1nnn(Cc2ccc(C)cc2Cl)c1C(C)C.
What is the InChIKey of methyl 1-[(2-chloro-4-methylphenyl)methyl]-5-propan-2-yltriazole-4-carboxylate?
The InChIKey is MWOLQTIVOIUASF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O2/c1-9(2)14-13(15(20)21-4)17-18-19(14)8-11-6-5-10(3)7-12(11)16/h5-7,9H,8H2,1-4H3.
What are the key properties of methyl 1-[(2-chloro-4-methylphenyl)methyl]-5-propan-2-yltriazole-4-carboxylate?
methyl 1-[(2-chloro-4-methylphenyl)methyl]-5-propan-2-yltriazole-4-carboxylate has a molecular weight of 307.78 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(2-chloro-4-methylphenyl)methyl]-5-propan-2-yltriazole-4-carboxylate is sourced from PubChem (CID 106869336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).