methyl 5-methyl-1-[(2-phenylphenyl)methyl]triazole-4-carboxylate

C18H17N3O2 — CID 59583407

IUPACmethyl 5-methyl-1-[(2-phenylphenyl)methyl]triazole-4-carboxylate
SMILESCOC(=O)c1nnn(Cc2ccccc2-c2ccccc2)c1C
InChIInChI=1S/C18H17N3O2/c1-13-17(18(22)23-2)19-20-21(13)12-15-10-6-7-11-16(15)14-8-4-3-5-9-14/h3-11H,12H2,1-2H3
InChIKeyXKONIHAXQXUFFM-UHFFFAOYSA-N
MW307.35 g/mol
LogP3.09
Rot. Bonds4

About methyl 5-methyl-1-[(2-phenylphenyl)methyl]triazole-4-carboxylate

methyl 5-methyl-1-[(2-phenylphenyl)methyl]triazole-4-carboxylate (PubChem CID 59583407) has the molecular formula C18H17N3O2 and a molecular weight of 307.35 g/mol. Its IUPAC name is methyl 5-methyl-1-[(2-phenylphenyl)methyl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-methyl-1-[(2-phenylphenyl)methyl]triazole-4-carboxylate
PubChem CID59583407
Molecular FormulaC18H17N3O2
Molecular Weight307.35 g/mol
Exact Mass307.13
IUPAC Namemethyl 5-methyl-1-[(2-phenylphenyl)methyl]triazole-4-carboxylate
SMILESCOC(=O)c1nnn(Cc2ccccc2-c2ccccc2)c1C
InChIInChI=1S/C18H17N3O2/c1-13-17(18(22)23-2)19-20-21(13)12-15-10-6-7-11-16(15)14-8-4-3-5-9-14/h3-11H,12H2,1-2H3
InChIKeyXKONIHAXQXUFFM-UHFFFAOYSA-N
XLogP3.09
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-methyl-1-[(2-phenylphenyl)methyl]-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)triazole-4-carboxamide
CID 25147791
2-methoxyethyl 1-[(2-bromophenyl)methyl]-5-methyltriazole-4-carboxylate
CID 103111894
methyl 1-[(3-chlorophenyl)methyl]-5-methyltriazole-4-carboxylate
CID 59583410
1-[(2-hydroxyphenyl)methyl]-5-methyl-N-phenyltriazole-4-carboxamide
CID 25147853
2-methylpropyl 5-methyl-1-[(2-methylphenyl)methyl]triazole-4-carboxylate
CID 103112869
1-[(2-chlorophenyl)methyl]-5-methyltriazole-4-carboxylic acid;hydrochloride
CID 70416921
5-methyl-1-[(2-nitrophenyl)methyl]triazole-4-carboxylic acid
CID 62054202
diethyl 1-[[2-[[4,5-bis(ethoxycarbonyl)triazol-1-yl]methyl]phenyl]methyl]triazole-4,5-dicarboxylate
CID 4232507
benzyl 1-(2-hydroxyethyl)-5-methyltriazole-4-carboxylate
CID 103114564
methyl 5-(1H-benzimidazol-2-yl)-1-[(2-methoxyphenyl)methyl]triazole-4-carboxylate
CID 176507359
methyl 5-hydroxy-9-[(2-phenylphenyl)methyl]carbazole-4-carboxylate
CID 22738163
dimethyl 6-methyl-4-phenylpyridine-2,3-dicarboxylate
CID 102083837

Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-1-[(2-phenylphenyl)methyl]triazole-4-carboxylate?
The IUPAC name of methyl 5-methyl-1-[(2-phenylphenyl)methyl]triazole-4-carboxylate (CID 59583407) is methyl 5-methyl-1-[(2-phenylphenyl)methyl]triazole-4-carboxylate.
What is the SMILES notation for methyl 5-methyl-1-[(2-phenylphenyl)methyl]triazole-4-carboxylate?
The canonical SMILES for methyl 5-methyl-1-[(2-phenylphenyl)methyl]triazole-4-carboxylate is COC(=O)c1nnn(Cc2ccccc2-c2ccccc2)c1C.
What is the InChIKey of methyl 5-methyl-1-[(2-phenylphenyl)methyl]triazole-4-carboxylate?
The InChIKey is XKONIHAXQXUFFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2/c1-13-17(18(22)23-2)19-20-21(13)12-15-10-6-7-11-16(15)14-8-4-3-5-9-14/h3-11H,12H2,1-2H3.
What are the key properties of methyl 5-methyl-1-[(2-phenylphenyl)methyl]triazole-4-carboxylate?
methyl 5-methyl-1-[(2-phenylphenyl)methyl]triazole-4-carboxylate has a molecular weight of 307.35 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methyl-1-[(2-phenylphenyl)methyl]triazole-4-carboxylate is sourced from PubChem (CID 59583407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).