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

C23H22ClN5O2S — CID 18577166

IUPAC2-[[5-[(4-chlorophenyl)methyl]-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide
SMILESCOc1ccc(C)cc1NC(=O)CSc1nnc(Cc2ccc(Cl)cc2)n1-n1cccc1
InChIInChI=1S/C23H22ClN5O2S/c1-16-5-10-20(31-2)19(13-16)25-22(30)15-32-23-27-26-21(29(23)28-11-3-4-12-28)14-17-6-8-18(24)9-7-17/h3-13H,14-15H2,1-2H3,(H,25,30)
InChIKeyMSZBNHYLERFONR-UHFFFAOYSA-N
MW467.98 g/mol
LogP4.68
Rot. Bonds8

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

2-[[5-[(4-chlorophenyl)methyl]-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide (PubChem CID 18577166) has the molecular formula C23H22ClN5O2S and a molecular weight of 467.98 g/mol. Its IUPAC name is 2-[[5-[(4-chlorophenyl)methyl]-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-[(4-chlorophenyl)methyl]-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide
PubChem CID18577166
Molecular FormulaC23H22ClN5O2S
Molecular Weight467.98 g/mol
Exact Mass467.12
IUPAC Name2-[[5-[(4-chlorophenyl)methyl]-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide
SMILESCOc1ccc(C)cc1NC(=O)CSc1nnc(Cc2ccc(Cl)cc2)n1-n1cccc1
InChIInChI=1S/C23H22ClN5O2S/c1-16-5-10-20(31-2)19(13-16)25-22(30)15-32-23-27-26-21(29(23)28-11-3-4-12-28)14-17-6-8-18(24)9-7-17/h3-13H,14-15H2,1-2H3,(H,25,30)
InChIKeyMSZBNHYLERFONR-UHFFFAOYSA-N
XLogP4.68
TPSA73.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.98
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(5-chloro-2-methoxyphenyl)-2-[(5-propyl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7267633
2-[(5-benzyl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide
CID 26842781
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-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide
CID 17267275
2-[[5-[(3,4-dimethoxyphenyl)methyl]-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 16810727
N-(5-chloro-2-methoxyphenyl)-2-[[4-methyl-5-[(4-methylphenyl)methylsulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2207150
N-(5-chloro-2-methoxyphenyl)-2-[[5-[(4-methoxyphenyl)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17302900
2-[[5-[(4-chlorophenyl)methyl]-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 18577168
N-(2-methoxy-5-methylphenyl)-2-[[4-methyl-5-[(4-methylphenyl)methylsulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126365928
2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 7743103
N-(2-chlorophenyl)-2-[5-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetamide
CID 6495603
2-[[5-(benzylsulfanylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 1287791

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-chlorophenyl)methyl]-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide?
The IUPAC name of 2-[[5-[(4-chlorophenyl)methyl]-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide (CID 18577166) is 2-[[5-[(4-chlorophenyl)methyl]-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide.
What is the SMILES notation for 2-[[5-[(4-chlorophenyl)methyl]-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide?
The canonical SMILES for 2-[[5-[(4-chlorophenyl)methyl]-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide is COc1ccc(C)cc1NC(=O)CSc1nnc(Cc2ccc(Cl)cc2)n1-n1cccc1.
What is the InChIKey of 2-[[5-[(4-chlorophenyl)methyl]-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide?
The InChIKey is MSZBNHYLERFONR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5O2S/c1-16-5-10-20(31-2)19(13-16)25-22(30)15-32-23-27-26-21(29(23)28-11-3-4-12-28)14-17-6-8-18(24)9-7-17/h3-13H,14-15H2,1-2H3,(H,25,30).
What are the key properties of 2-[[5-[(4-chlorophenyl)methyl]-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide?
2-[[5-[(4-chlorophenyl)methyl]-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide has a molecular weight of 467.98 g/mol, XLogP of 4.68, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-chlorophenyl)methyl]-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide is sourced from PubChem (CID 18577166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).