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

C18H15ClN6OS — CID 24669680

IUPACN-(benzimidazol-1-yl)-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(-n2cnnc2SCC(=O)Nn2cnc3ccccc32)cc1Cl
InChIInChI=1S/C18H15ClN6OS/c1-12-6-7-13(8-14(12)19)24-11-21-22-18(24)27-9-17(26)23-25-10-20-15-4-2-3-5-16(15)25/h2-8,10-11H,9H2,1H3,(H,23,26)
InChIKeyPMPNEOQERNUPSP-UHFFFAOYSA-N
MW398.88 g/mol
LogP3.44
Rot. Bonds5

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

N-(benzimidazol-1-yl)-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 24669680) has the molecular formula C18H15ClN6OS and a molecular weight of 398.88 g/mol. Its IUPAC name is N-(benzimidazol-1-yl)-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(benzimidazol-1-yl)-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID24669680
Molecular FormulaC18H15ClN6OS
Molecular Weight398.88 g/mol
Exact Mass398.07
IUPAC NameN-(benzimidazol-1-yl)-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(-n2cnnc2SCC(=O)Nn2cnc3ccccc32)cc1Cl
InChIInChI=1S/C18H15ClN6OS/c1-12-6-7-13(8-14(12)19)24-11-21-22-18(24)27-9-17(26)23-25-10-20-15-4-2-3-5-16(15)25/h2-8,10-11H,9H2,1H3,(H,23,26)
InChIKeyPMPNEOQERNUPSP-UHFFFAOYSA-N
XLogP3.44
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.88
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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-(2-methylsulfanylphenyl)acetamide
CID 40583406
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-(3-hydroxypropyl)acetamide
CID 78854393
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)acetamide
CID 40583388
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(phenylcarbamoylamino)phenyl]acetamide
CID 55525609
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylbutan-2-yl)acetamide
CID 41426707
N-(5-chloro-2-methylphenyl)-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40583356
methyl 2-[[2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 40583408
4-chloro-N'-[2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
CID 18284797
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide
CID 40583395
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 40583352

Frequently Asked Questions

What is the IUPAC name of N-(benzimidazol-1-yl)-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(benzimidazol-1-yl)-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 24669680) is N-(benzimidazol-1-yl)-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(benzimidazol-1-yl)-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(benzimidazol-1-yl)-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1ccc(-n2cnnc2SCC(=O)Nn2cnc3ccccc32)cc1Cl.
What is the InChIKey of N-(benzimidazol-1-yl)-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is PMPNEOQERNUPSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN6OS/c1-12-6-7-13(8-14(12)19)24-11-21-22-18(24)27-9-17(26)23-25-10-20-15-4-2-3-5-16(15)25/h2-8,10-11H,9H2,1H3,(H,23,26).
What are the key properties of N-(benzimidazol-1-yl)-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(benzimidazol-1-yl)-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 398.88 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzimidazol-1-yl)-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 24669680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).