[3,5-bis(benzylamino)-1,2,4-triazol-1-yl]-(2-methylphenyl)methanone

C24H23N5O — CID 7333806

IUPAC[3,5-bis(benzylamino)-1,2,4-triazol-1-yl]-(2-methylphenyl)methanone
SMILESCc1ccccc1C(=O)n1nc(NCc2ccccc2)nc1NCc1ccccc1
InChIInChI=1S/C24H23N5O/c1-18-10-8-9-15-21(18)22(30)29-24(26-17-20-13-6-3-7-14-20)27-23(28-29)25-16-19-11-4-2-5-12-19/h2-15H,16-17H2,1H3,(H2,25,26,27,28)
InChIKeyVGDJOTARCYIDHJ-UHFFFAOYSA-N
MW397.48 g/mol
LogP4.50
Rot. Bonds7

About [3,5-bis(benzylamino)-1,2,4-triazol-1-yl]-(2-methylphenyl)methanone

[3,5-bis(benzylamino)-1,2,4-triazol-1-yl]-(2-methylphenyl)methanone (PubChem CID 7333806) has the molecular formula C24H23N5O and a molecular weight of 397.48 g/mol. Its IUPAC name is [3,5-bis(benzylamino)-1,2,4-triazol-1-yl]-(2-methylphenyl)methanone.

Molecular Properties

Compound Name[3,5-bis(benzylamino)-1,2,4-triazol-1-yl]-(2-methylphenyl)methanone
PubChem CID7333806
Molecular FormulaC24H23N5O
Molecular Weight397.48 g/mol
Exact Mass397.19
IUPAC Name[3,5-bis(benzylamino)-1,2,4-triazol-1-yl]-(2-methylphenyl)methanone
SMILESCc1ccccc1C(=O)n1nc(NCc2ccccc2)nc1NCc1ccccc1
InChIInChI=1S/C24H23N5O/c1-18-10-8-9-15-21(18)22(30)29-24(26-17-20-13-6-3-7-14-20)27-23(28-29)25-16-19-11-4-2-5-12-19/h2-15H,16-17H2,1H3,(H2,25,26,27,28)
InChIKeyVGDJOTARCYIDHJ-UHFFFAOYSA-N
XLogP4.50
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3,5-bis(benzylamino)-1,2,4-triazol-1-yl]-(2-methylphenyl)methanone?
The IUPAC name of [3,5-bis(benzylamino)-1,2,4-triazol-1-yl]-(2-methylphenyl)methanone (CID 7333806) is [3,5-bis(benzylamino)-1,2,4-triazol-1-yl]-(2-methylphenyl)methanone.
What is the SMILES notation for [3,5-bis(benzylamino)-1,2,4-triazol-1-yl]-(2-methylphenyl)methanone?
The canonical SMILES for [3,5-bis(benzylamino)-1,2,4-triazol-1-yl]-(2-methylphenyl)methanone is Cc1ccccc1C(=O)n1nc(NCc2ccccc2)nc1NCc1ccccc1.
What is the InChIKey of [3,5-bis(benzylamino)-1,2,4-triazol-1-yl]-(2-methylphenyl)methanone?
The InChIKey is VGDJOTARCYIDHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O/c1-18-10-8-9-15-21(18)22(30)29-24(26-17-20-13-6-3-7-14-20)27-23(28-29)25-16-19-11-4-2-5-12-19/h2-15H,16-17H2,1H3,(H2,25,26,27,28).
What are the key properties of [3,5-bis(benzylamino)-1,2,4-triazol-1-yl]-(2-methylphenyl)methanone?
[3,5-bis(benzylamino)-1,2,4-triazol-1-yl]-(2-methylphenyl)methanone has a molecular weight of 397.48 g/mol, XLogP of 4.50, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(benzylamino)-1,2,4-triazol-1-yl]-(2-methylphenyl)methanone is sourced from PubChem (CID 7333806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).