N-[[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide

C20H20FN5O2S — CID 1296249

IUPACN-[[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide
SMILESCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)NCc1ccccc1
InChIInChI=1S/C20H20FN5O2S/c1-26-17(12-23-19(28)15-9-5-6-10-16(15)21)24-25-20(26)29-13-18(27)22-11-14-7-3-2-4-8-14/h2-10H,11-13H2,1H3,(H,22,27)(H,23,28)
InChIKeyPJOSAGDZVASHLT-UHFFFAOYSA-N
MW413.48 g/mol
LogP2.29
Rot. Bonds8

About N-[[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide

N-[[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide (PubChem CID 1296249) has the molecular formula C20H20FN5O2S and a molecular weight of 413.48 g/mol. Its IUPAC name is N-[[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide
PubChem CID1296249
Molecular FormulaC20H20FN5O2S
Molecular Weight413.48 g/mol
Exact Mass413.13
IUPAC NameN-[[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide
SMILESCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)NCc1ccccc1
InChIInChI=1S/C20H20FN5O2S/c1-26-17(12-23-19(28)15-9-5-6-10-16(15)21)24-25-20(26)29-13-18(27)22-11-14-7-3-2-4-8-14/h2-10H,11-13H2,1H3,(H,22,27)(H,23,28)
InChIKeyPJOSAGDZVASHLT-UHFFFAOYSA-N
XLogP2.29
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide with MolForge

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Related Compounds

N-[[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide
CID 126065403
2-fluoro-N-[[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126332466
2-fluoro-N-[[4-methyl-5-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 17019494
N-[[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
CID 2937644
N-[[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 4269475
2-fluoro-N-[[4-methyl-5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 135438733
N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide
CID 2207272
N-[[5-[2-(3-fluoro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide
CID 126160507
2-bromo-N-[[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 2233061
tert-butyl N-[[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]carbamate
CID 2823519
N-[[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide
CID 126350000
2-fluoro-N-[2-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 4555019

Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide?
The IUPAC name of N-[[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide (CID 1296249) is N-[[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide.
What is the SMILES notation for N-[[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide?
The canonical SMILES for N-[[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide is Cn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)NCc1ccccc1.
What is the InChIKey of N-[[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide?
The InChIKey is PJOSAGDZVASHLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5O2S/c1-26-17(12-23-19(28)15-9-5-6-10-16(15)21)24-25-20(26)29-13-18(27)22-11-14-7-3-2-4-8-14/h2-10H,11-13H2,1H3,(H,22,27)(H,23,28).
What are the key properties of N-[[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide?
N-[[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide has a molecular weight of 413.48 g/mol, XLogP of 2.29, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide is sourced from PubChem (CID 1296249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).