2-[[5-(2-chlorophenyl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide

C21H18ClN5OS — CID 16810720

IUPAC2-[[5-(2-chlorophenyl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
SMILESCc1cccc(NC(=O)CSc2nnc(-c3ccccc3Cl)n2-n2cccc2)c1
InChIInChI=1S/C21H18ClN5OS/c1-15-7-6-8-16(13-15)23-19(28)14-29-21-25-24-20(17-9-2-3-10-18(17)22)27(21)26-11-4-5-12-26/h2-13H,14H2,1H3,(H,23,28)
InChIKeyJOCPEKYIKJJLHP-UHFFFAOYSA-N
MW423.93 g/mol
LogP4.75
Rot. Bonds6

About 2-[[5-(2-chlorophenyl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide

2-[[5-(2-chlorophenyl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide (PubChem CID 16810720) has the molecular formula C21H18ClN5OS and a molecular weight of 423.93 g/mol. Its IUPAC name is 2-[[5-(2-chlorophenyl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(2-chlorophenyl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
PubChem CID16810720
Molecular FormulaC21H18ClN5OS
Molecular Weight423.93 g/mol
Exact Mass423.09
IUPAC Name2-[[5-(2-chlorophenyl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
SMILESCc1cccc(NC(=O)CSc2nnc(-c3ccccc3Cl)n2-n2cccc2)c1
InChIInChI=1S/C21H18ClN5OS/c1-15-7-6-8-16(13-15)23-19(28)14-29-21-25-24-20(17-9-2-3-10-18(17)22)27(21)26-11-4-5-12-26/h2-13H,14H2,1H3,(H,23,28)
InChIKeyJOCPEKYIKJJLHP-UHFFFAOYSA-N
XLogP4.75
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.93
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-chlorophenyl)-2-[[5-(2-chlorophenyl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 18577144
N-(3-bromophenyl)-2-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2042290
2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 1307779
methyl 3-[[2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126170937
2-[[5-(2-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 4240453
2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 4592301
2-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 3137163
2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanophenyl)acetamide
CID 84601558
2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 2590747
2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide
CID 2042261
N-(3,4-dichlorophenyl)-2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 5301966
N-(3-chloro-4-fluorophenyl)-2-[(5-pyridin-4-yl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 26843369

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-chlorophenyl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide?
The IUPAC name of 2-[[5-(2-chlorophenyl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide (CID 16810720) is 2-[[5-(2-chlorophenyl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide.
What is the SMILES notation for 2-[[5-(2-chlorophenyl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide?
The canonical SMILES for 2-[[5-(2-chlorophenyl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide is Cc1cccc(NC(=O)CSc2nnc(-c3ccccc3Cl)n2-n2cccc2)c1.
What is the InChIKey of 2-[[5-(2-chlorophenyl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide?
The InChIKey is JOCPEKYIKJJLHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5OS/c1-15-7-6-8-16(13-15)23-19(28)14-29-21-25-24-20(17-9-2-3-10-18(17)22)27(21)26-11-4-5-12-26/h2-13H,14H2,1H3,(H,23,28).
What are the key properties of 2-[[5-(2-chlorophenyl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide?
2-[[5-(2-chlorophenyl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide has a molecular weight of 423.93 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-chlorophenyl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 16810720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).