2-methyl-N-[(5-methyl-2-phenyltriazol-4-yl)methyl]-3-phenylpropanamide

C20H22N4O — CID 5459529

IUPAC2-methyl-N-[(5-methyl-2-phenyltriazol-4-yl)methyl]-3-phenylpropanamide
SMILESCc1nn(-c2ccccc2)nc1CNC(=O)C(C)Cc1ccccc1
InChIInChI=1S/C20H22N4O/c1-15(13-17-9-5-3-6-10-17)20(25)21-14-19-16(2)22-24(23-19)18-11-7-4-8-12-18/h3-12,15H,13-14H2,1-2H3,(H,21,25)
InChIKeyDKBGQNBFTTWCPX-UHFFFAOYSA-N
MW334.42 g/mol
LogP3.07
Rot. Bonds6

About 2-methyl-N-[(5-methyl-2-phenyltriazol-4-yl)methyl]-3-phenylpropanamide

2-methyl-N-[(5-methyl-2-phenyltriazol-4-yl)methyl]-3-phenylpropanamide (PubChem CID 5459529) has the molecular formula C20H22N4O and a molecular weight of 334.42 g/mol. Its IUPAC name is 2-methyl-N-[(5-methyl-2-phenyltriazol-4-yl)methyl]-3-phenylpropanamide.

Molecular Properties

Compound Name2-methyl-N-[(5-methyl-2-phenyltriazol-4-yl)methyl]-3-phenylpropanamide
PubChem CID5459529
Molecular FormulaC20H22N4O
Molecular Weight334.42 g/mol
Exact Mass334.18
IUPAC Name2-methyl-N-[(5-methyl-2-phenyltriazol-4-yl)methyl]-3-phenylpropanamide
SMILESCc1nn(-c2ccccc2)nc1CNC(=O)C(C)Cc1ccccc1
InChIInChI=1S/C20H22N4O/c1-15(13-17-9-5-3-6-10-17)20(25)21-14-19-16(2)22-24(23-19)18-11-7-4-8-12-18/h3-12,15H,13-14H2,1-2H3,(H,21,25)
InChIKeyDKBGQNBFTTWCPX-UHFFFAOYSA-N
XLogP3.07
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(5-methyl-2-phenyltriazol-4-yl)methyl]-3-phenylpropanamide?
The IUPAC name of 2-methyl-N-[(5-methyl-2-phenyltriazol-4-yl)methyl]-3-phenylpropanamide (CID 5459529) is 2-methyl-N-[(5-methyl-2-phenyltriazol-4-yl)methyl]-3-phenylpropanamide.
What is the SMILES notation for 2-methyl-N-[(5-methyl-2-phenyltriazol-4-yl)methyl]-3-phenylpropanamide?
The canonical SMILES for 2-methyl-N-[(5-methyl-2-phenyltriazol-4-yl)methyl]-3-phenylpropanamide is Cc1nn(-c2ccccc2)nc1CNC(=O)C(C)Cc1ccccc1.
What is the InChIKey of 2-methyl-N-[(5-methyl-2-phenyltriazol-4-yl)methyl]-3-phenylpropanamide?
The InChIKey is DKBGQNBFTTWCPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O/c1-15(13-17-9-5-3-6-10-17)20(25)21-14-19-16(2)22-24(23-19)18-11-7-4-8-12-18/h3-12,15H,13-14H2,1-2H3,(H,21,25).
What are the key properties of 2-methyl-N-[(5-methyl-2-phenyltriazol-4-yl)methyl]-3-phenylpropanamide?
2-methyl-N-[(5-methyl-2-phenyltriazol-4-yl)methyl]-3-phenylpropanamide has a molecular weight of 334.42 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(5-methyl-2-phenyltriazol-4-yl)methyl]-3-phenylpropanamide is sourced from PubChem (CID 5459529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).