5-(hydroxymethyl)-N-[(2-methoxyphenyl)methyl]-2-phenyltriazole-4-carboxamide

C18H18N4O3 — CID 23607973

IUPAC5-(hydroxymethyl)-N-[(2-methoxyphenyl)methyl]-2-phenyltriazole-4-carboxamide
SMILESCOc1ccccc1CNC(=O)c1nn(-c2ccccc2)nc1CO
InChIInChI=1S/C18H18N4O3/c1-25-16-10-6-5-7-13(16)11-19-18(24)17-15(12-23)20-22(21-17)14-8-3-2-4-9-14/h2-10,23H,11-12H2,1H3,(H,19,24)
InChIKeyDZTQFNVRCVUBIM-UHFFFAOYSA-N
MW338.37 g/mol
LogP1.70
Rot. Bonds6

About 5-(hydroxymethyl)-N-[(2-methoxyphenyl)methyl]-2-phenyltriazole-4-carboxamide

5-(hydroxymethyl)-N-[(2-methoxyphenyl)methyl]-2-phenyltriazole-4-carboxamide (PubChem CID 23607973) has the molecular formula C18H18N4O3 and a molecular weight of 338.37 g/mol. Its IUPAC name is 5-(hydroxymethyl)-N-[(2-methoxyphenyl)methyl]-2-phenyltriazole-4-carboxamide.

Molecular Properties

Compound Name5-(hydroxymethyl)-N-[(2-methoxyphenyl)methyl]-2-phenyltriazole-4-carboxamide
PubChem CID23607973
Molecular FormulaC18H18N4O3
Molecular Weight338.37 g/mol
Exact Mass338.14
IUPAC Name5-(hydroxymethyl)-N-[(2-methoxyphenyl)methyl]-2-phenyltriazole-4-carboxamide
SMILESCOc1ccccc1CNC(=O)c1nn(-c2ccccc2)nc1CO
InChIInChI=1S/C18H18N4O3/c1-25-16-10-6-5-7-13(16)11-19-18(24)17-15(12-23)20-22(21-17)14-8-3-2-4-9-14/h2-10,23H,11-12H2,1H3,(H,19,24)
InChIKeyDZTQFNVRCVUBIM-UHFFFAOYSA-N
XLogP1.70
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3-chlorophenyl)-N-[(2-methoxyphenyl)methyl]-5-methyltriazole-4-carboxamide
CID 9404832
2-(4-chlorophenyl)-N-[(2-methoxyphenyl)methyl]tetrazole-5-carboxamide
CID 71791497
3-cyclopropyl-N-[(2-methoxyphenyl)methyl]-1-phenylpyrazole-5-carboxamide
CID 9404708
N-[(2-methoxyphenyl)methyl]-1-methylpyrrole-3-carboxamide
CID 110762648
N-[(2-methoxyphenyl)methyl]pyrimidine-5-carboxamide
CID 110466860
2,4,5-trimethoxy-N-[(2-methoxyphenyl)methyl]benzamide
CID 912738
(Z)-4-[(2-methoxyphenyl)methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 63266732
3-amino-N-[(2-methoxyphenyl)methyl]-3-phenylpropanamide
CID 24698834
4-methoxy-N-[(2-methoxyphenyl)methyl]-2,5-dimethylbenzamide
CID 110761590
N-[(2-methoxyphenyl)methyl]-4-oxo-3-propylphthalazine-1-carboxamide
CID 2713287
4-tert-butyl-N-[(2-methoxyphenyl)methyl]benzamide
CID 795553
2,3-dimethoxy-N-[(2-methoxyphenyl)methyl]benzamide
CID 912335

Frequently Asked Questions

What is the IUPAC name of 5-(hydroxymethyl)-N-[(2-methoxyphenyl)methyl]-2-phenyltriazole-4-carboxamide?
The IUPAC name of 5-(hydroxymethyl)-N-[(2-methoxyphenyl)methyl]-2-phenyltriazole-4-carboxamide (CID 23607973) is 5-(hydroxymethyl)-N-[(2-methoxyphenyl)methyl]-2-phenyltriazole-4-carboxamide.
What is the SMILES notation for 5-(hydroxymethyl)-N-[(2-methoxyphenyl)methyl]-2-phenyltriazole-4-carboxamide?
The canonical SMILES for 5-(hydroxymethyl)-N-[(2-methoxyphenyl)methyl]-2-phenyltriazole-4-carboxamide is COc1ccccc1CNC(=O)c1nn(-c2ccccc2)nc1CO.
What is the InChIKey of 5-(hydroxymethyl)-N-[(2-methoxyphenyl)methyl]-2-phenyltriazole-4-carboxamide?
The InChIKey is DZTQFNVRCVUBIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3/c1-25-16-10-6-5-7-13(16)11-19-18(24)17-15(12-23)20-22(21-17)14-8-3-2-4-9-14/h2-10,23H,11-12H2,1H3,(H,19,24).
What are the key properties of 5-(hydroxymethyl)-N-[(2-methoxyphenyl)methyl]-2-phenyltriazole-4-carboxamide?
5-(hydroxymethyl)-N-[(2-methoxyphenyl)methyl]-2-phenyltriazole-4-carboxamide has a molecular weight of 338.37 g/mol, XLogP of 1.70, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hydroxymethyl)-N-[(2-methoxyphenyl)methyl]-2-phenyltriazole-4-carboxamide is sourced from PubChem (CID 23607973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).