2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]acetamide

C21H20ClN5OS2 — CID 24666894

IUPAC2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]acetamide
SMILESCc1ccc(-n2cnnc2SCC(=O)NCCSCc2ccccc2C#N)cc1Cl
InChIInChI=1S/C21H20ClN5OS2/c1-15-6-7-18(10-19(15)22)27-14-25-26-21(27)30-13-20(28)24-8-9-29-12-17-5-3-2-4-16(17)11-23/h2-7,10,14H,8-9,12-13H2,1H3,(H,24,28)
InChIKeyGXVQTFQJBZUMKS-UHFFFAOYSA-N
MW458.01 g/mol
LogP4.24
Rot. Bonds9

About 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]acetamide

2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]acetamide (PubChem CID 24666894) has the molecular formula C21H20ClN5OS2 and a molecular weight of 458.01 g/mol. Its IUPAC name is 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]acetamide.

Molecular Properties

Compound Name2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]acetamide
PubChem CID24666894
Molecular FormulaC21H20ClN5OS2
Molecular Weight458.01 g/mol
Exact Mass457.08
IUPAC Name2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]acetamide
SMILESCc1ccc(-n2cnnc2SCC(=O)NCCSCc2ccccc2C#N)cc1Cl
InChIInChI=1S/C21H20ClN5OS2/c1-15-6-7-18(10-19(15)22)27-14-25-26-21(27)30-13-20(28)24-8-9-29-12-17-5-3-2-4-16(17)11-23/h2-7,10,14H,8-9,12-13H2,1H3,(H,24,28)
InChIKeyGXVQTFQJBZUMKS-UHFFFAOYSA-N
XLogP4.24
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.01
LogP ≤ 54.24
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
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-(2-chlorophenyl)acetamide
CID 24662734
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-ethoxypropyl)acetamide
CID 24663971
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-pyridin-4-ylsulfanylacetamide
CID 51197452
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-[3-(4-phenylpiperazin-1-yl)propyl]acetamide
CID 33137430
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-phenylsulfanylacetamide
CID 8757140
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-(4-methyl-3-nitrophenyl)acetamide
CID 24662746
4-chloro-N'-[2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
CID 18284797

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]acetamide?
The IUPAC name of 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]acetamide (CID 24666894) is 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]acetamide.
What is the SMILES notation for 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]acetamide?
The canonical SMILES for 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]acetamide is Cc1ccc(-n2cnnc2SCC(=O)NCCSCc2ccccc2C#N)cc1Cl.
What is the InChIKey of 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]acetamide?
The InChIKey is GXVQTFQJBZUMKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5OS2/c1-15-6-7-18(10-19(15)22)27-14-25-26-21(27)30-13-20(28)24-8-9-29-12-17-5-3-2-4-16(17)11-23/h2-7,10,14H,8-9,12-13H2,1H3,(H,24,28).
What are the key properties of 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]acetamide?
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]acetamide has a molecular weight of 458.01 g/mol, XLogP of 4.24, 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-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]acetamide is sourced from PubChem (CID 24666894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).