1-[4-[4-[[4-(3-chloro-4-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]phenyl]ethanone

C22H24ClN5OS — CID 17481873

IUPAC1-[4-[4-[[4-(3-chloro-4-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(Cn3ncn(-c4ccc(C)c(Cl)c4)c3=S)CC2)cc1
InChIInChI=1S/C22H24ClN5OS/c1-16-3-6-20(13-21(16)23)27-14-24-28(22(27)30)15-25-9-11-26(12-10-25)19-7-4-18(5-8-19)17(2)29/h3-8,13-14H,9-12,15H2,1-2H3
InChIKeyGFYVMRXZXHXEOK-UHFFFAOYSA-N
MW441.99 g/mol
LogP4.35
Rot. Bonds5

About 1-[4-[4-[[4-(3-chloro-4-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]phenyl]ethanone

1-[4-[4-[[4-(3-chloro-4-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]phenyl]ethanone (PubChem CID 17481873) has the molecular formula C22H24ClN5OS and a molecular weight of 441.99 g/mol. Its IUPAC name is 1-[4-[4-[[4-(3-chloro-4-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[[4-(3-chloro-4-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]phenyl]ethanone
PubChem CID17481873
Molecular FormulaC22H24ClN5OS
Molecular Weight441.99 g/mol
Exact Mass441.14
IUPAC Name1-[4-[4-[[4-(3-chloro-4-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(Cn3ncn(-c4ccc(C)c(Cl)c4)c3=S)CC2)cc1
InChIInChI=1S/C22H24ClN5OS/c1-16-3-6-20(13-21(16)23)27-14-24-28(22(27)30)15-25-9-11-26(12-10-25)19-7-4-18(5-8-19)17(2)29/h3-8,13-14H,9-12,15H2,1-2H3
InChIKeyGFYVMRXZXHXEOK-UHFFFAOYSA-N
XLogP4.35
TPSA46.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.99
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[4-(3-chloro-4-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]phenyl]ethanone?
The IUPAC name of 1-[4-[4-[[4-(3-chloro-4-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]phenyl]ethanone (CID 17481873) is 1-[4-[4-[[4-(3-chloro-4-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[4-[[4-(3-chloro-4-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]phenyl]ethanone?
The canonical SMILES for 1-[4-[4-[[4-(3-chloro-4-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]phenyl]ethanone is CC(=O)c1ccc(N2CCN(Cn3ncn(-c4ccc(C)c(Cl)c4)c3=S)CC2)cc1.
What is the InChIKey of 1-[4-[4-[[4-(3-chloro-4-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]phenyl]ethanone?
The InChIKey is GFYVMRXZXHXEOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN5OS/c1-16-3-6-20(13-21(16)23)27-14-24-28(22(27)30)15-25-9-11-26(12-10-25)19-7-4-18(5-8-19)17(2)29/h3-8,13-14H,9-12,15H2,1-2H3.
What are the key properties of 1-[4-[4-[[4-(3-chloro-4-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]phenyl]ethanone?
1-[4-[4-[[4-(3-chloro-4-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]phenyl]ethanone has a molecular weight of 441.99 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[[4-(3-chloro-4-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]phenyl]ethanone is sourced from PubChem (CID 17481873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).