N-(2,4-difluorophenyl)-2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C19H15F2N5OS — CID 4569882

IUPACN-(2,4-difluorophenyl)-2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCn1c(SCC(=O)Nc2ccc(F)cc2F)nnc1-c1c[nH]c2ccccc12
InChIInChI=1S/C19H15F2N5OS/c1-26-18(13-9-22-15-5-3-2-4-12(13)15)24-25-19(26)28-10-17(27)23-16-7-6-11(20)8-14(16)21/h2-9,22H,10H2,1H3,(H,23,27)
InChIKeyNOOHVPRQBLHPJA-UHFFFAOYSA-N
MW399.43 g/mol
LogP3.97
Rot. Bonds5

About N-(2,4-difluorophenyl)-2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(2,4-difluorophenyl)-2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 4569882) has the molecular formula C19H15F2N5OS and a molecular weight of 399.43 g/mol. Its IUPAC name is N-(2,4-difluorophenyl)-2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,4-difluorophenyl)-2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID4569882
Molecular FormulaC19H15F2N5OS
Molecular Weight399.43 g/mol
Exact Mass399.10
IUPAC NameN-(2,4-difluorophenyl)-2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCn1c(SCC(=O)Nc2ccc(F)cc2F)nnc1-c1c[nH]c2ccccc12
InChIInChI=1S/C19H15F2N5OS/c1-26-18(13-9-22-15-5-3-2-4-12(13)15)24-25-19(26)28-10-17(27)23-16-7-6-11(20)8-14(16)21/h2-9,22H,10H2,1H3,(H,23,27)
InChIKeyNOOHVPRQBLHPJA-UHFFFAOYSA-N
XLogP3.97
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2,4-difluorophenyl)-2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2,4-difluorophenyl)-2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 4569882) is N-(2,4-difluorophenyl)-2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2,4-difluorophenyl)-2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2,4-difluorophenyl)-2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cn1c(SCC(=O)Nc2ccc(F)cc2F)nnc1-c1c[nH]c2ccccc12.
What is the InChIKey of N-(2,4-difluorophenyl)-2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is NOOHVPRQBLHPJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F2N5OS/c1-26-18(13-9-22-15-5-3-2-4-12(13)15)24-25-19(26)28-10-17(27)23-16-7-6-11(20)8-14(16)21/h2-9,22H,10H2,1H3,(H,23,27).
What are the key properties of N-(2,4-difluorophenyl)-2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2,4-difluorophenyl)-2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 399.43 g/mol, XLogP of 3.97, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-difluorophenyl)-2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 4569882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).