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

C35H35N5O2 — CID 10144208

IUPAC[4-[[3-methyl-2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCc1cccc(OCc2ccc(C(=O)N3CCN(C)CC3)cc2)c1-n1c(C)nnc1-c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C35H35N5O2/c1-25-8-7-11-32(42-24-27-12-14-31(15-13-27)35(41)39-22-20-38(3)21-23-39)33(25)40-26(2)36-37-34(40)30-18-16-29(17-19-30)28-9-5-4-6-10-28/h4-19H,20-24H2,1-3H3
InChIKeyFTZBWFGITOOILH-UHFFFAOYSA-N
MW557.70 g/mol
LogP6.18
Rot. Bonds7

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

[4-[[3-methyl-2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 10144208) has the molecular formula C35H35N5O2 and a molecular weight of 557.70 g/mol. Its IUPAC name is [4-[[3-methyl-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-[[3-methyl-2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone
PubChem CID10144208
Molecular FormulaC35H35N5O2
Molecular Weight557.70 g/mol
Exact Mass557.28
IUPAC Name[4-[[3-methyl-2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCc1cccc(OCc2ccc(C(=O)N3CCN(C)CC3)cc2)c1-n1c(C)nnc1-c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C35H35N5O2/c1-25-8-7-11-32(42-24-27-12-14-31(15-13-27)35(41)39-22-20-38(3)21-23-39)33(25)40-26(2)36-37-34(40)30-18-16-29(17-19-30)28-9-5-4-6-10-28/h4-19H,20-24H2,1-3H3
InChIKeyFTZBWFGITOOILH-UHFFFAOYSA-N
XLogP6.18
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.70
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-{7-[2-(3-Biphenyl-4-yl-5-methyl-[1,2,4]triazol-4-yl)-phenoxy]-heptyl}-4-methyl-piperazine
CID 10142915
1-{6-[2-(3-Biphenyl-4-yl-5-methyl-[1,2,4]triazol-4-yl)-phenoxy]-hexyl}-4-methyl-piperazine
CID 10164478
1-{8-[2-(3-Biphenyl-4-yl-5-methyl-[1,2,4]triazol-4-yl)-phenoxy]-octyl}-4-methyl-piperazine
CID 10165683
{4-[2-(3-Biphenyl-4-yl-5-methyl-[1,2,4]triazol-4-yl)-phenoxymethyl]-phenyl}-(4-methyl-piperazin-1-yl)-methanone
CID 10187283
1-{6-[2-(3-Biphenyl-4-yl-5-methyl-[1,2,4]triazol-4-yl)-phenoxy]-hexyl}-piperidine
CID 10206901
1-Methyl-4-[6-[3-methyl-2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]hexyl]piperazine
CID 10208389
1-{5-[2-(3-Biphenyl-4-yl-5-methyl-[1,2,4]triazol-4-yl)-phenoxy]-pentyl}-4-methyl-piperazine
CID 10278394
[4-[[3-Methyl-2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]methyl]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 10304617
6-[2-(3-Biphenyl-4-yl-5-methyl-[1,2,4]triazol-4-yl)-phenoxy]-1-(4-methyl-piperazin-1-yl)-hexan-1-one
CID 10907482
1-{10-[2-(3-Biphenyl-4-yl-5-methyl-[1,2,4]triazol-4-yl)-phenoxy]-decyl}-4-methyl-piperazine
CID 10929819
1-{4-[2-(3-Biphenyl-4-yl-5-methyl-[1,2,4]triazol-4-yl)-phenoxy]-butyl}-4-methyl-piperazine
CID 11092056
4-{2-[2-(3-Biphenyl-4-yl-5-methyl-[1,2,4]triazol-4-yl)-phenoxy]-ethyl}-morpholine
CID 44215484

Frequently Asked Questions

What is the IUPAC name of [4-[[3-methyl-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-[[3-methyl-2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone (CID 10144208) is [4-[[3-methyl-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-[[3-methyl-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-[[3-methyl-2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone is Cc1cccc(OCc2ccc(C(=O)N3CCN(C)CC3)cc2)c1-n1c(C)nnc1-c1ccc(-c2ccccc2)cc1.
What is the InChIKey of [4-[[3-methyl-2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is FTZBWFGITOOILH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N5O2/c1-25-8-7-11-32(42-24-27-12-14-31(15-13-27)35(41)39-22-20-38(3)21-23-39)33(25)40-26(2)36-37-34(40)30-18-16-29(17-19-30)28-9-5-4-6-10-28/h4-19H,20-24H2,1-3H3.
What are the key properties of [4-[[3-methyl-2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone?
[4-[[3-methyl-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 557.70 g/mol, XLogP of 6.18, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-methyl-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 10144208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).