1-(4-methoxyphenyl)-4-[4-(3-methylsulfanyl-1,2,4-triazol-1-yl)phenyl]piperazine

C20H23N5OS — CID 12877034

IUPAC1-(4-methoxyphenyl)-4-[4-(3-methylsulfanyl-1,2,4-triazol-1-yl)phenyl]piperazine
SMILESCOc1ccc(N2CCN(c3ccc(-n4cnc(SC)n4)cc3)CC2)cc1
InChIInChI=1S/C20H23N5OS/c1-26-19-9-7-17(8-10-19)24-13-11-23(12-14-24)16-3-5-18(6-4-16)25-15-21-20(22-25)27-2/h3-10,15H,11-14H2,1-2H3
InChIKeyUOGKADAQQLXRRG-UHFFFAOYSA-N
MW381.51 g/mol
LogP3.32
Rot. Bonds5

About 1-(4-methoxyphenyl)-4-[4-(3-methylsulfanyl-1,2,4-triazol-1-yl)phenyl]piperazine

1-(4-methoxyphenyl)-4-[4-(3-methylsulfanyl-1,2,4-triazol-1-yl)phenyl]piperazine (PubChem CID 12877034) has the molecular formula C20H23N5OS and a molecular weight of 381.51 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-4-[4-(3-methylsulfanyl-1,2,4-triazol-1-yl)phenyl]piperazine.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-4-[4-(3-methylsulfanyl-1,2,4-triazol-1-yl)phenyl]piperazine
PubChem CID12877034
Molecular FormulaC20H23N5OS
Molecular Weight381.51 g/mol
Exact Mass381.16
IUPAC Name1-(4-methoxyphenyl)-4-[4-(3-methylsulfanyl-1,2,4-triazol-1-yl)phenyl]piperazine
SMILESCOc1ccc(N2CCN(c3ccc(-n4cnc(SC)n4)cc3)CC2)cc1
InChIInChI=1S/C20H23N5OS/c1-26-19-9-7-17(8-10-19)24-13-11-23(12-14-24)16-3-5-18(6-4-16)25-15-21-20(22-25)27-2/h3-10,15H,11-14H2,1-2H3
InChIKeyUOGKADAQQLXRRG-UHFFFAOYSA-N
XLogP3.32
TPSA46.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.51
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-(4-methoxyphenyl)-3-methylsulfanyl-1,2,4-triazole
CID 13019898
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 30405484
1-(4-methoxyphenyl)-4-sulfanylpiperazine;propane
CID 142914389
4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]-2-methylsulfanylpyrimidine-5-carbaldehyde
CID 100514912
1-(4-methoxyphenyl)piperidine
CID 10130315
5-[4-(4-methoxyphenyl)piperazin-1-yl]pyrazin-2-amine
CID 80651957
4-[4,6-bis[4-(4-methoxyphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]morpholine
CID 10076145
2-[4-(4-methoxyphenyl)piperazin-1-yl]pyrazine
CID 4780942
4-[4-(4-methoxyphenyl)piperazin-1-yl]-6-methylpyrimidine
CID 163353209
[4-(4-methoxyphenyl)piperazin-1-yl]-(2-methylsulfanyl-4-phenylpyrimidin-5-yl)methanone
CID 20913696
[4-(4-methoxyphenyl)piperazin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
CID 2091587
5-[[3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]methyl]-2-methylsulfanylpyrimidine
CID 45246704

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-4-[4-(3-methylsulfanyl-1,2,4-triazol-1-yl)phenyl]piperazine?
The IUPAC name of 1-(4-methoxyphenyl)-4-[4-(3-methylsulfanyl-1,2,4-triazol-1-yl)phenyl]piperazine (CID 12877034) is 1-(4-methoxyphenyl)-4-[4-(3-methylsulfanyl-1,2,4-triazol-1-yl)phenyl]piperazine.
What is the SMILES notation for 1-(4-methoxyphenyl)-4-[4-(3-methylsulfanyl-1,2,4-triazol-1-yl)phenyl]piperazine?
The canonical SMILES for 1-(4-methoxyphenyl)-4-[4-(3-methylsulfanyl-1,2,4-triazol-1-yl)phenyl]piperazine is COc1ccc(N2CCN(c3ccc(-n4cnc(SC)n4)cc3)CC2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-4-[4-(3-methylsulfanyl-1,2,4-triazol-1-yl)phenyl]piperazine?
The InChIKey is UOGKADAQQLXRRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5OS/c1-26-19-9-7-17(8-10-19)24-13-11-23(12-14-24)16-3-5-18(6-4-16)25-15-21-20(22-25)27-2/h3-10,15H,11-14H2,1-2H3.
What are the key properties of 1-(4-methoxyphenyl)-4-[4-(3-methylsulfanyl-1,2,4-triazol-1-yl)phenyl]piperazine?
1-(4-methoxyphenyl)-4-[4-(3-methylsulfanyl-1,2,4-triazol-1-yl)phenyl]piperazine has a molecular weight of 381.51 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-4-[4-(3-methylsulfanyl-1,2,4-triazol-1-yl)phenyl]piperazine is sourced from PubChem (CID 12877034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).