N-[(2-chlorophenyl)methyl]-2-[[4-(4-fluorophenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

C23H21ClFN5OS — CID 5309240

IUPACN-[(2-chlorophenyl)methyl]-2-[[4-(4-fluorophenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCn1cccc1Cc1nnc(SCC(=O)NCc2ccccc2Cl)n1-c1ccc(F)cc1
InChIInChI=1S/C23H21ClFN5OS/c1-29-12-4-6-19(29)13-21-27-28-23(30(21)18-10-8-17(25)9-11-18)32-15-22(31)26-14-16-5-2-3-7-20(16)24/h2-12H,13-15H2,1H3,(H,26,31)
InChIKeyHYKWEDPVZMIDDR-UHFFFAOYSA-N
MW469.97 g/mol
LogP4.40
Rot. Bonds8

About N-[(2-chlorophenyl)methyl]-2-[[4-(4-fluorophenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[(2-chlorophenyl)methyl]-2-[[4-(4-fluorophenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 5309240) has the molecular formula C23H21ClFN5OS and a molecular weight of 469.97 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-2-[[4-(4-fluorophenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-2-[[4-(4-fluorophenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID5309240
Molecular FormulaC23H21ClFN5OS
Molecular Weight469.97 g/mol
Exact Mass469.11
IUPAC NameN-[(2-chlorophenyl)methyl]-2-[[4-(4-fluorophenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCn1cccc1Cc1nnc(SCC(=O)NCc2ccccc2Cl)n1-c1ccc(F)cc1
InChIInChI=1S/C23H21ClFN5OS/c1-29-12-4-6-19(29)13-21-27-28-23(30(21)18-10-8-17(25)9-11-18)32-15-22(31)26-14-16-5-2-3-7-20(16)24/h2-12H,13-15H2,1H3,(H,26,31)
InChIKeyHYKWEDPVZMIDDR-UHFFFAOYSA-N
XLogP4.40
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.97
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-2-[[4-(4-fluorophenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-2-[[4-(4-fluorophenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 5309240) is N-[(2-chlorophenyl)methyl]-2-[[4-(4-fluorophenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-2-[[4-(4-fluorophenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-2-[[4-(4-fluorophenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cn1cccc1Cc1nnc(SCC(=O)NCc2ccccc2Cl)n1-c1ccc(F)cc1.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-2-[[4-(4-fluorophenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is HYKWEDPVZMIDDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFN5OS/c1-29-12-4-6-19(29)13-21-27-28-23(30(21)18-10-8-17(25)9-11-18)32-15-22(31)26-14-16-5-2-3-7-20(16)24/h2-12H,13-15H2,1H3,(H,26,31).
What are the key properties of N-[(2-chlorophenyl)methyl]-2-[[4-(4-fluorophenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[(2-chlorophenyl)methyl]-2-[[4-(4-fluorophenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 469.97 g/mol, XLogP of 4.40, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-2-[[4-(4-fluorophenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 5309240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).