N-(2-fluorophenyl)-2-[[5-(3-hydroxynaphthalen-2-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C23H21FN4O3S — CID 3177802

IUPACN-(2-fluorophenyl)-2-[[5-(3-hydroxynaphthalen-2-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOCCn1c(SCC(=O)Nc2ccccc2F)nnc1-c1cc2ccccc2cc1O
InChIInChI=1S/C23H21FN4O3S/c1-31-11-10-28-22(17-12-15-6-2-3-7-16(15)13-20(17)29)26-27-23(28)32-14-21(30)25-19-9-5-4-8-18(19)24/h2-9,12-13,29H,10-11,14H2,1H3,(H,25,30)
InChIKeyHUORVHHHRRZJTH-UHFFFAOYSA-N
MW452.51 g/mol
LogP4.32
Rot. Bonds8

About N-(2-fluorophenyl)-2-[[5-(3-hydroxynaphthalen-2-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(2-fluorophenyl)-2-[[5-(3-hydroxynaphthalen-2-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 3177802) has the molecular formula C23H21FN4O3S and a molecular weight of 452.51 g/mol. Its IUPAC name is N-(2-fluorophenyl)-2-[[5-(3-hydroxynaphthalen-2-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-fluorophenyl)-2-[[5-(3-hydroxynaphthalen-2-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID3177802
Molecular FormulaC23H21FN4O3S
Molecular Weight452.51 g/mol
Exact Mass452.13
IUPAC NameN-(2-fluorophenyl)-2-[[5-(3-hydroxynaphthalen-2-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOCCn1c(SCC(=O)Nc2ccccc2F)nnc1-c1cc2ccccc2cc1O
InChIInChI=1S/C23H21FN4O3S/c1-31-11-10-28-22(17-12-15-6-2-3-7-16(15)13-20(17)29)26-27-23(28)32-14-21(30)25-19-9-5-4-8-18(19)24/h2-9,12-13,29H,10-11,14H2,1H3,(H,25,30)
InChIKeyHUORVHHHRRZJTH-UHFFFAOYSA-N
XLogP4.32
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-Ethyl-5-(3-hydroxy-naphthalen-2-yl)-4H-[1,2,4]triazol-3-ylsulfanyl]-N,N-diisopropyl-acetamide
CID 649430
2-{[4-ethyl-5-(2-hydroxyphenyl)-4H-1,2,4-triazol-3-yl]thio}-N-(2-methylphenyl)acetamide
CID 2227121
N,N-diethyl-2-[[4-ethyl-5-(3-oxo-2-naphthalenylidene)-1H-1,2,4-triazol-3-yl]thio]acetamide
CID 645573
N-(5-Ethyl-[1,3,4]thiadiazol-2-yl)-2-[5-(3-hydroxy-naphthalen-2-yl)-4-(2-methoxy-ethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 647030
2-[5-(3-Hydroxy-naphthalen-2-yl)-4-(2-methoxy-ethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-N-(5-methyl-[1,3,4]thiadiazol-2-yl)-acetamide
CID 649665
2-[5-(3-Hydroxy-naphthalen-2-yl)-4-(2-methoxy-ethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-N,N-diisopropyl-acetamide
CID 656363
2-{[4-ethyl-5-(2-hydroxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2-fluoro-5-methylphenyl)acetamide
CID 2991689
2-[5-(3-Hydroxy-naphthalen-2-yl)-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl]-1-[4-(4-methoxy-phenyl)-piperazin-1-yl]-ethanone
CID 650128
2-{[4-ethyl-5-(2-hydroxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(5-fluoro-2-methylphenyl)acetamide
CID 1257334
(3Z)-3-[3-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-ylidene]naphthalen-2-one
CID 3177779
2-{[4-ethyl-5-(2-hydroxyphenyl)-4H-1,2,4-triazol-3-yl]thio}-N-[2-(4-morpholinyl)phenyl]acetamide
CID 2224197
N-(2,4-difluorophenyl)-2-{[5-(2-hydroxyphenyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 1294983

Frequently Asked Questions

What is the IUPAC name of N-(2-fluorophenyl)-2-[[5-(3-hydroxynaphthalen-2-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-fluorophenyl)-2-[[5-(3-hydroxynaphthalen-2-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 3177802) is N-(2-fluorophenyl)-2-[[5-(3-hydroxynaphthalen-2-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-fluorophenyl)-2-[[5-(3-hydroxynaphthalen-2-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-fluorophenyl)-2-[[5-(3-hydroxynaphthalen-2-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is COCCn1c(SCC(=O)Nc2ccccc2F)nnc1-c1cc2ccccc2cc1O.
What is the InChIKey of N-(2-fluorophenyl)-2-[[5-(3-hydroxynaphthalen-2-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is HUORVHHHRRZJTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O3S/c1-31-11-10-28-22(17-12-15-6-2-3-7-16(15)13-20(17)29)26-27-23(28)32-14-21(30)25-19-9-5-4-8-18(19)24/h2-9,12-13,29H,10-11,14H2,1H3,(H,25,30).
What are the key properties of N-(2-fluorophenyl)-2-[[5-(3-hydroxynaphthalen-2-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2-fluorophenyl)-2-[[5-(3-hydroxynaphthalen-2-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 452.51 g/mol, XLogP of 4.32, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluorophenyl)-2-[[5-(3-hydroxynaphthalen-2-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 3177802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).