N-benzyl-1-(3-methylphenyl)-N,5-bis(2-phenylethyl)-1,2,4-triazole-3-carboxamide

C33H32N4O — CID 42693124

IUPACN-benzyl-1-(3-methylphenyl)-N,5-bis(2-phenylethyl)-1,2,4-triazole-3-carboxamide
SMILESCc1cccc(-n2nc(C(=O)N(CCc3ccccc3)Cc3ccccc3)nc2CCc2ccccc2)c1
InChIInChI=1S/C33H32N4O/c1-26-12-11-19-30(24-26)37-31(21-20-27-13-5-2-6-14-27)34-32(35-37)33(38)36(25-29-17-9-4-10-18-29)23-22-28-15-7-3-8-16-28/h2-19,24H,20-23,25H2,1H3
InChIKeyOFMOVQJUTNRRTG-UHFFFAOYSA-N
MW500.65 g/mol
LogP6.25
Rot. Bonds10

About N-benzyl-1-(3-methylphenyl)-N,5-bis(2-phenylethyl)-1,2,4-triazole-3-carboxamide

N-benzyl-1-(3-methylphenyl)-N,5-bis(2-phenylethyl)-1,2,4-triazole-3-carboxamide (PubChem CID 42693124) has the molecular formula C33H32N4O and a molecular weight of 500.65 g/mol. Its IUPAC name is N-benzyl-1-(3-methylphenyl)-N,5-bis(2-phenylethyl)-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-benzyl-1-(3-methylphenyl)-N,5-bis(2-phenylethyl)-1,2,4-triazole-3-carboxamide
PubChem CID42693124
Molecular FormulaC33H32N4O
Molecular Weight500.65 g/mol
Exact Mass500.26
IUPAC NameN-benzyl-1-(3-methylphenyl)-N,5-bis(2-phenylethyl)-1,2,4-triazole-3-carboxamide
SMILESCc1cccc(-n2nc(C(=O)N(CCc3ccccc3)Cc3ccccc3)nc2CCc2ccccc2)c1
InChIInChI=1S/C33H32N4O/c1-26-12-11-19-30(24-26)37-31(21-20-27-13-5-2-6-14-27)34-32(35-37)33(38)36(25-29-17-9-4-10-18-29)23-22-28-15-7-3-8-16-28/h2-19,24H,20-23,25H2,1H3
InChIKeyOFMOVQJUTNRRTG-UHFFFAOYSA-N
XLogP6.25
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.65
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-(3-methylphenyl)-N,5-bis(2-phenylethyl)-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-benzyl-1-(3-methylphenyl)-N,5-bis(2-phenylethyl)-1,2,4-triazole-3-carboxamide (CID 42693124) is N-benzyl-1-(3-methylphenyl)-N,5-bis(2-phenylethyl)-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-benzyl-1-(3-methylphenyl)-N,5-bis(2-phenylethyl)-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-benzyl-1-(3-methylphenyl)-N,5-bis(2-phenylethyl)-1,2,4-triazole-3-carboxamide is Cc1cccc(-n2nc(C(=O)N(CCc3ccccc3)Cc3ccccc3)nc2CCc2ccccc2)c1.
What is the InChIKey of N-benzyl-1-(3-methylphenyl)-N,5-bis(2-phenylethyl)-1,2,4-triazole-3-carboxamide?
The InChIKey is OFMOVQJUTNRRTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N4O/c1-26-12-11-19-30(24-26)37-31(21-20-27-13-5-2-6-14-27)34-32(35-37)33(38)36(25-29-17-9-4-10-18-29)23-22-28-15-7-3-8-16-28/h2-19,24H,20-23,25H2,1H3.
What are the key properties of N-benzyl-1-(3-methylphenyl)-N,5-bis(2-phenylethyl)-1,2,4-triazole-3-carboxamide?
N-benzyl-1-(3-methylphenyl)-N,5-bis(2-phenylethyl)-1,2,4-triazole-3-carboxamide has a molecular weight of 500.65 g/mol, XLogP of 6.25, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-(3-methylphenyl)-N,5-bis(2-phenylethyl)-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 42693124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).