[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methanone

C22H25N5O2S — CID 24596001

IUPAC[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methanone
SMILESCOc1ccc(CN2CCN(C(=O)c3ccc(CSc4ncn[nH]4)cc3)CC2)cc1
InChIInChI=1S/C22H25N5O2S/c1-29-20-8-4-17(5-9-20)14-26-10-12-27(13-11-26)21(28)19-6-2-18(3-7-19)15-30-22-23-16-24-25-22/h2-9,16H,10-15H2,1H3,(H,23,24,25)
InChIKeyPCYZWZMTPLATIE-UHFFFAOYSA-N
MW423.54 g/mol
LogP3.06
Rot. Bonds7

About [4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methanone

[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methanone (PubChem CID 24596001) has the molecular formula C22H25N5O2S and a molecular weight of 423.54 g/mol. Its IUPAC name is [4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methanone
PubChem CID24596001
Molecular FormulaC22H25N5O2S
Molecular Weight423.54 g/mol
Exact Mass423.17
IUPAC Name[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methanone
SMILESCOc1ccc(CN2CCN(C(=O)c3ccc(CSc4ncn[nH]4)cc3)CC2)cc1
InChIInChI=1S/C22H25N5O2S/c1-29-20-8-4-17(5-9-20)14-26-10-12-27(13-11-26)21(28)19-6-2-18(3-7-19)15-30-22-23-16-24-25-22/h2-9,16H,10-15H2,1H3,(H,23,24,25)
InChIKeyPCYZWZMTPLATIE-UHFFFAOYSA-N
XLogP3.06
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methanone with MolForge

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Related Compounds

[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]-[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methanone
CID 134063525
N-propyl-2-[4-[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]piperazin-1-yl]acetamide
CID 55372574
[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-(4-methoxyphenyl)methanone;oxalic acid
CID 17384978
[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]phenyl]methanone
CID 30952784
N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 55839325
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(4-methoxyphenyl)methanone;oxalic acid
CID 17366074
[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 51292547
[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-[4-(1,3-thiazol-4-ylmethoxy)phenyl]methanone
CID 24517179
[4-[4-[(4-methoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]methylurea
CID 31730129
(3S)-1-[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]piperidine-3-carboxylic acid
CID 138028577
(3-methoxyphenyl)-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 780195
[4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 997986

Frequently Asked Questions

What is the IUPAC name of [4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methanone?
The IUPAC name of [4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methanone (CID 24596001) is [4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methanone.
What is the SMILES notation for [4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methanone?
The canonical SMILES for [4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methanone is COc1ccc(CN2CCN(C(=O)c3ccc(CSc4ncn[nH]4)cc3)CC2)cc1.
What is the InChIKey of [4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methanone?
The InChIKey is PCYZWZMTPLATIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2S/c1-29-20-8-4-17(5-9-20)14-26-10-12-27(13-11-26)21(28)19-6-2-18(3-7-19)15-30-22-23-16-24-25-22/h2-9,16H,10-15H2,1H3,(H,23,24,25).
What are the key properties of [4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methanone?
[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methanone has a molecular weight of 423.54 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methanone is sourced from PubChem (CID 24596001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).