2-[4-[[3-(4-chlorophenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]-N-phenylacetamide

C24H27ClN6OS — CID 31253027

IUPAC2-[4-[[3-(4-chlorophenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]-N-phenylacetamide
SMILESC=CCn1c(-c2ccc(Cl)cc2)nn(CN2CCN(CC(=O)Nc3ccccc3)CC2)c1=S
InChIInChI=1S/C24H27ClN6OS/c1-2-12-30-23(19-8-10-20(25)11-9-19)27-31(24(30)33)18-29-15-13-28(14-16-29)17-22(32)26-21-6-4-3-5-7-21/h2-11H,1,12-18H2,(H,26,32)
InChIKeyPMSDFOCBLDOVHX-UHFFFAOYSA-N
MW483.04 g/mol
LogP4.13
Rot. Bonds8

About 2-[4-[[3-(4-chlorophenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]-N-phenylacetamide

2-[4-[[3-(4-chlorophenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]-N-phenylacetamide (PubChem CID 31253027) has the molecular formula C24H27ClN6OS and a molecular weight of 483.04 g/mol. Its IUPAC name is 2-[4-[[3-(4-chlorophenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[4-[[3-(4-chlorophenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]-N-phenylacetamide
PubChem CID31253027
Molecular FormulaC24H27ClN6OS
Molecular Weight483.04 g/mol
Exact Mass482.17
IUPAC Name2-[4-[[3-(4-chlorophenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]-N-phenylacetamide
SMILESC=CCn1c(-c2ccc(Cl)cc2)nn(CN2CCN(CC(=O)Nc3ccccc3)CC2)c1=S
InChIInChI=1S/C24H27ClN6OS/c1-2-12-30-23(19-8-10-20(25)11-9-19)27-31(24(30)33)18-29-15-13-28(14-16-29)17-22(32)26-21-6-4-3-5-7-21/h2-11H,1,12-18H2,(H,26,32)
InChIKeyPMSDFOCBLDOVHX-UHFFFAOYSA-N
XLogP4.13
TPSA58.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.04
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-(4-chlorophenyl)-2-[[4-(morpholin-4-ylmethyl)piperidin-1-yl]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione
CID 55859937
5-(4-chlorophenyl)-2,4-bis(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione
CID 134121468
N-tert-butyl-2-[4-[(4-methyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]acetamide
CID 9245157
4-prop-2-enyl-2-[(4-prop-2-ynylpiperazin-1-yl)methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione
CID 78849024
N-(2,3-dimethylphenyl)-2-[4-[(4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]acetamide
CID 9279953
2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 23300039
2-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole-3-thione
CID 78820098
methyl (2R)-4-[[3-(4-fluorophenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]thiomorpholine-2-carboxylate
CID 9233591
2-[[2-(4-chlorophenyl)morpholin-4-yl]methyl]-4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazole-3-thione
CID 78905519
2-[4-[(4-benzyl-3-cyclopropyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 29105999
5-methyl-2-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione
CID 27367901
N-(2-chlorophenyl)-2-(4-prop-2-enylpiperazin-1-yl)acetamide
CID 78795478

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-(4-chlorophenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]-N-phenylacetamide?
The IUPAC name of 2-[4-[[3-(4-chlorophenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]-N-phenylacetamide (CID 31253027) is 2-[4-[[3-(4-chlorophenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]-N-phenylacetamide.
What is the SMILES notation for 2-[4-[[3-(4-chlorophenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]-N-phenylacetamide?
The canonical SMILES for 2-[4-[[3-(4-chlorophenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]-N-phenylacetamide is C=CCn1c(-c2ccc(Cl)cc2)nn(CN2CCN(CC(=O)Nc3ccccc3)CC2)c1=S.
What is the InChIKey of 2-[4-[[3-(4-chlorophenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]-N-phenylacetamide?
The InChIKey is PMSDFOCBLDOVHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN6OS/c1-2-12-30-23(19-8-10-20(25)11-9-19)27-31(24(30)33)18-29-15-13-28(14-16-29)17-22(32)26-21-6-4-3-5-7-21/h2-11H,1,12-18H2,(H,26,32).
What are the key properties of 2-[4-[[3-(4-chlorophenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]-N-phenylacetamide?
2-[4-[[3-(4-chlorophenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]-N-phenylacetamide has a molecular weight of 483.04 g/mol, XLogP of 4.13, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-(4-chlorophenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]-N-phenylacetamide is sourced from PubChem (CID 31253027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).