[4-[[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone

C34H33N5O2 — CID 10187283

IUPAC[4-[[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1OCc1ccc(C(=O)N2CCN(C)CC2)cc1
InChIInChI=1S/C34H33N5O2/c1-25-35-36-33(29-18-16-28(17-19-29)27-8-4-3-5-9-27)39(25)31-10-6-7-11-32(31)41-24-26-12-14-30(15-13-26)34(40)38-22-20-37(2)21-23-38/h3-19H,20-24H2,1-2H3
InChIKeyMEDYXWWEPBZLAH-UHFFFAOYSA-N
MW543.67 g/mol
LogP5.88
Rot. Bonds7

About [4-[[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone

[4-[[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 10187283) has the molecular formula C34H33N5O2 and a molecular weight of 543.67 g/mol. Its IUPAC name is [4-[[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-[[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone
PubChem CID10187283
Molecular FormulaC34H33N5O2
Molecular Weight543.67 g/mol
Exact Mass543.26
IUPAC Name[4-[[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1OCc1ccc(C(=O)N2CCN(C)CC2)cc1
InChIInChI=1S/C34H33N5O2/c1-25-35-36-33(29-18-16-28(17-19-29)27-8-4-3-5-9-27)39(25)31-10-6-7-11-32(31)41-24-26-12-14-30(15-13-26)34(40)38-22-20-37(2)21-23-38/h3-19H,20-24H2,1-2H3
InChIKeyMEDYXWWEPBZLAH-UHFFFAOYSA-N
XLogP5.88
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.67
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [4-[[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone (CID 10187283) is [4-[[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-[[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone is Cc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1OCc1ccc(C(=O)N2CCN(C)CC2)cc1.
What is the InChIKey of [4-[[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is MEDYXWWEPBZLAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33N5O2/c1-25-35-36-33(29-18-16-28(17-19-29)27-8-4-3-5-9-27)39(25)31-10-6-7-11-32(31)41-24-26-12-14-30(15-13-26)34(40)38-22-20-37(2)21-23-38/h3-19H,20-24H2,1-2H3.
What are the key properties of [4-[[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone?
[4-[[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 543.67 g/mol, XLogP of 5.88, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 10187283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).