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

C20H18FN5OS — CID 4601779

IUPACN-[(4-fluorophenyl)methyl]-2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCn1c(SCC(=O)NCc2ccc(F)cc2)nnc1-c1c[nH]c2ccccc12
InChIInChI=1S/C20H18FN5OS/c1-26-19(16-11-22-17-5-3-2-4-15(16)17)24-25-20(26)28-12-18(27)23-10-13-6-8-14(21)9-7-13/h2-9,11,22H,10,12H2,1H3,(H,23,27)
InChIKeyUTPNAZQEFVHLDS-UHFFFAOYSA-N
MW395.46 g/mol
LogP3.51
Rot. Bonds6

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

N-[(4-fluorophenyl)methyl]-2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 4601779) has the molecular formula C20H18FN5OS and a molecular weight of 395.46 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID4601779
Molecular FormulaC20H18FN5OS
Molecular Weight395.46 g/mol
Exact Mass395.12
IUPAC NameN-[(4-fluorophenyl)methyl]-2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCn1c(SCC(=O)NCc2ccc(F)cc2)nnc1-c1c[nH]c2ccccc12
InChIInChI=1S/C20H18FN5OS/c1-26-19(16-11-22-17-5-3-2-4-15(16)17)24-25-20(26)28-12-18(27)23-10-13-6-8-14(21)9-7-13/h2-9,11,22H,10,12H2,1H3,(H,23,27)
InChIKeyUTPNAZQEFVHLDS-UHFFFAOYSA-N
XLogP3.51
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 4601779) is N-[(4-fluorophenyl)methyl]-2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cn1c(SCC(=O)NCc2ccc(F)cc2)nnc1-c1c[nH]c2ccccc12.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is UTPNAZQEFVHLDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN5OS/c1-26-19(16-11-22-17-5-3-2-4-15(16)17)24-25-20(26)28-12-18(27)23-10-13-6-8-14(21)9-7-13/h2-9,11,22H,10,12H2,1H3,(H,23,27).
What are the key properties of N-[(4-fluorophenyl)methyl]-2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[(4-fluorophenyl)methyl]-2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 395.46 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 4601779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).