2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(4-phenylpiperazin-1-yl)propyl]acetamide

C24H29ClN6OS — CID 33137430

IUPAC2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(4-phenylpiperazin-1-yl)propyl]acetamide
SMILESCc1ccc(-n2cnnc2SCC(=O)NCCCN2CCN(c3ccccc3)CC2)cc1Cl
InChIInChI=1S/C24H29ClN6OS/c1-19-8-9-21(16-22(19)25)31-18-27-28-24(31)33-17-23(32)26-10-5-11-29-12-14-30(15-13-29)20-6-3-2-4-7-20/h2-4,6-9,16,18H,5,10-15,17H2,1H3,(H,26,32)
InChIKeyCQDCUHRXYVDMIU-UHFFFAOYSA-N
MW485.06 g/mol
LogP3.65
Rot. Bonds9

About 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(4-phenylpiperazin-1-yl)propyl]acetamide

2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(4-phenylpiperazin-1-yl)propyl]acetamide (PubChem CID 33137430) has the molecular formula C24H29ClN6OS and a molecular weight of 485.06 g/mol. Its IUPAC name is 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(4-phenylpiperazin-1-yl)propyl]acetamide.

Molecular Properties

Compound Name2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(4-phenylpiperazin-1-yl)propyl]acetamide
PubChem CID33137430
Molecular FormulaC24H29ClN6OS
Molecular Weight485.06 g/mol
Exact Mass484.18
IUPAC Name2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(4-phenylpiperazin-1-yl)propyl]acetamide
SMILESCc1ccc(-n2cnnc2SCC(=O)NCCCN2CCN(c3ccccc3)CC2)cc1Cl
InChIInChI=1S/C24H29ClN6OS/c1-19-8-9-21(16-22(19)25)31-18-27-28-24(31)33-17-23(32)26-10-5-11-29-12-14-30(15-13-29)20-6-3-2-4-7-20/h2-4,6-9,16,18H,5,10-15,17H2,1H3,(H,26,32)
InChIKeyCQDCUHRXYVDMIU-UHFFFAOYSA-N
XLogP3.65
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.06
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-hydroxypropyl)acetamide
CID 78854393
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-phenoxypropyl)acetamide
CID 33176126
N-(3-benzylsulfonylpropyl)-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55844001
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylpentyl)acetamide
CID 33077316
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-ethoxypropyl)acetamide
CID 24663971
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide
CID 24662734
N-(1-benzylpiperidin-4-yl)-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 24663652
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2-phenylsulfanylethyl)piperazin-1-yl]ethanone
CID 46479973
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)acetamide
CID 40583406
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-oxo-2-piperidin-1-ylethyl)acetamide
CID 60515208
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[4-(phenoxymethyl)phenyl]methyl]acetamide
CID 39509188
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(phenylcarbamoylamino)phenyl]acetamide
CID 55525609

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(4-phenylpiperazin-1-yl)propyl]acetamide?
The IUPAC name of 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(4-phenylpiperazin-1-yl)propyl]acetamide (CID 33137430) is 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(4-phenylpiperazin-1-yl)propyl]acetamide.
What is the SMILES notation for 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(4-phenylpiperazin-1-yl)propyl]acetamide?
The canonical SMILES for 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(4-phenylpiperazin-1-yl)propyl]acetamide is Cc1ccc(-n2cnnc2SCC(=O)NCCCN2CCN(c3ccccc3)CC2)cc1Cl.
What is the InChIKey of 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(4-phenylpiperazin-1-yl)propyl]acetamide?
The InChIKey is CQDCUHRXYVDMIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN6OS/c1-19-8-9-21(16-22(19)25)31-18-27-28-24(31)33-17-23(32)26-10-5-11-29-12-14-30(15-13-29)20-6-3-2-4-7-20/h2-4,6-9,16,18H,5,10-15,17H2,1H3,(H,26,32).
What are the key properties of 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(4-phenylpiperazin-1-yl)propyl]acetamide?
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(4-phenylpiperazin-1-yl)propyl]acetamide has a molecular weight of 485.06 g/mol, XLogP of 3.65, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(4-phenylpiperazin-1-yl)propyl]acetamide is sourced from PubChem (CID 33137430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).