(4-chlorophenyl)-[4-[(3-cyclopropyl-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]methanone

C23H24ClN5OS — CID 55626921

IUPAC(4-chlorophenyl)-[4-[(3-cyclopropyl-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]methanone
SMILESO=C(c1ccc(Cl)cc1)N1CCN(Cn2nc(C3CC3)n(-c3ccccc3)c2=S)CC1
InChIInChI=1S/C23H24ClN5OS/c24-19-10-8-18(9-11-19)22(30)27-14-12-26(13-15-27)16-28-23(31)29(20-4-2-1-3-5-20)21(25-28)17-6-7-17/h1-5,8-11,17H,6-7,12-16H2
InChIKeyRKFKRUCUAFYCIA-UHFFFAOYSA-N
MW454.00 g/mol
LogP4.35
Rot. Bonds5

About (4-chlorophenyl)-[4-[(3-cyclopropyl-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]methanone

(4-chlorophenyl)-[4-[(3-cyclopropyl-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]methanone (PubChem CID 55626921) has the molecular formula C23H24ClN5OS and a molecular weight of 454.00 g/mol. Its IUPAC name is (4-chlorophenyl)-[4-[(3-cyclopropyl-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[4-[(3-cyclopropyl-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]methanone
PubChem CID55626921
Molecular FormulaC23H24ClN5OS
Molecular Weight454.00 g/mol
Exact Mass453.14
IUPAC Name(4-chlorophenyl)-[4-[(3-cyclopropyl-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]methanone
SMILESO=C(c1ccc(Cl)cc1)N1CCN(Cn2nc(C3CC3)n(-c3ccccc3)c2=S)CC1
InChIInChI=1S/C23H24ClN5OS/c24-19-10-8-18(9-11-19)22(30)27-14-12-26(13-15-27)16-28-23(31)29(20-4-2-1-3-5-20)21(25-28)17-6-7-17/h1-5,8-11,17H,6-7,12-16H2
InChIKeyRKFKRUCUAFYCIA-UHFFFAOYSA-N
XLogP4.35
TPSA46.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.00
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-chlorophenyl)-2-oxoethyl]-5-cyclopropyl-4-phenyl-1,2,4-triazol-3-one
CID 90542428
[4-[(4-tert-butyl-5-sulfanylidenetetrazol-1-yl)methyl]piperazin-1-yl]-(4-chlorophenyl)methanone
CID 32778183
(4-chlorophenyl)-[4-[(5-phenyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl]piperazin-1-yl]methanone
CID 35415655
N-[1-[(3-cyclopropyl-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-4-yl]propane-1-sulfonamide
CID 60526396
2-[(4-benzylpiperazin-1-yl)methyl]-4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 2454453
(2R)-1-[[3-(4-chlorophenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 25360143
(4-chlorophenyl)-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 19294991
5-(4-chlorophenyl)-2-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione
CID 30139597
(4-chlorophenyl)-[4-[(1-phenyltetrazol-5-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 47536185
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[4-(dimethylamino)phenyl]methanone
CID 27799031
[4-[[4-(4-fluorophenyl)-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 25353090
5-(2-chlorophenyl)-4-phenyl-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione
CID 23966334

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[4-[(3-cyclopropyl-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]methanone?
The IUPAC name of (4-chlorophenyl)-[4-[(3-cyclopropyl-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]methanone (CID 55626921) is (4-chlorophenyl)-[4-[(3-cyclopropyl-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[4-[(3-cyclopropyl-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for (4-chlorophenyl)-[4-[(3-cyclopropyl-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]methanone is O=C(c1ccc(Cl)cc1)N1CCN(Cn2nc(C3CC3)n(-c3ccccc3)c2=S)CC1.
What is the InChIKey of (4-chlorophenyl)-[4-[(3-cyclopropyl-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]methanone?
The InChIKey is RKFKRUCUAFYCIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN5OS/c24-19-10-8-18(9-11-19)22(30)27-14-12-26(13-15-27)16-28-23(31)29(20-4-2-1-3-5-20)21(25-28)17-6-7-17/h1-5,8-11,17H,6-7,12-16H2.
What are the key properties of (4-chlorophenyl)-[4-[(3-cyclopropyl-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]methanone?
(4-chlorophenyl)-[4-[(3-cyclopropyl-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]methanone has a molecular weight of 454.00 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[4-[(3-cyclopropyl-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 55626921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).