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

C22H20ClN5OS — CID 26842781

IUPAC2-[(5-benzyl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide
SMILESCc1ccc(Cl)cc1NC(=O)CSc1nnc(Cc2ccccc2)n1-n1cccc1
InChIInChI=1S/C22H20ClN5OS/c1-16-9-10-18(23)14-19(16)24-21(29)15-30-22-26-25-20(13-17-7-3-2-4-8-17)28(22)27-11-5-6-12-27/h2-12,14H,13,15H2,1H3,(H,24,29)
InChIKeySFDNGCMQGCQLGZ-UHFFFAOYSA-N
MW437.96 g/mol
LogP4.67
Rot. Bonds7

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

2-[(5-benzyl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide (PubChem CID 26842781) has the molecular formula C22H20ClN5OS and a molecular weight of 437.96 g/mol. Its IUPAC name is 2-[(5-benzyl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[(5-benzyl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide
PubChem CID26842781
Molecular FormulaC22H20ClN5OS
Molecular Weight437.96 g/mol
Exact Mass437.11
IUPAC Name2-[(5-benzyl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide
SMILESCc1ccc(Cl)cc1NC(=O)CSc1nnc(Cc2ccccc2)n1-n1cccc1
InChIInChI=1S/C22H20ClN5OS/c1-16-9-10-18(23)14-19(16)24-21(29)15-30-22-26-25-20(13-17-7-3-2-4-8-17)28(22)27-11-5-6-12-27/h2-12,14H,13,15H2,1H3,(H,24,29)
InChIKeySFDNGCMQGCQLGZ-UHFFFAOYSA-N
XLogP4.67
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.96
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide
CID 1206535
2-[(5-benzyl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 7267722
2-[[5-[(4-chlorophenyl)methyl]-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 18577136
2-[[5-[(4-chlorophenyl)methyl]-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 18577166
2-[[5-benzyl-4-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-fluoro-2-methylphenyl)acetamide
CID 3319017
2-[(4-amino-5-benzyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-dichlorophenyl)acetamide
CID 7388049
N-(2,4-dichlorophenyl)-2-[(5-propyl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7566405
2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide
CID 1162761
2-[[5-(benzylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide
CID 126369859
3-[5-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-phenylpropanamide
CID 3948856
N-(5-chloro-2-methoxyphenyl)-2-[(5-propyl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7267633
N-(5-chloro-2-methylphenyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1015118

Frequently Asked Questions

What is the IUPAC name of 2-[(5-benzyl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide?
The IUPAC name of 2-[(5-benzyl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide (CID 26842781) is 2-[(5-benzyl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide.
What is the SMILES notation for 2-[(5-benzyl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide?
The canonical SMILES for 2-[(5-benzyl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide is Cc1ccc(Cl)cc1NC(=O)CSc1nnc(Cc2ccccc2)n1-n1cccc1.
What is the InChIKey of 2-[(5-benzyl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide?
The InChIKey is SFDNGCMQGCQLGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5OS/c1-16-9-10-18(23)14-19(16)24-21(29)15-30-22-26-25-20(13-17-7-3-2-4-8-17)28(22)27-11-5-6-12-27/h2-12,14H,13,15H2,1H3,(H,24,29).
What are the key properties of 2-[(5-benzyl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide?
2-[(5-benzyl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide has a molecular weight of 437.96 g/mol, XLogP of 4.67, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-benzyl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide is sourced from PubChem (CID 26842781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).