N-(4-chloro-3-fluoro-2-morpholin-4-ylphenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C17H21ClFN5O2S — CID 100746567

IUPACN-(4-chloro-3-fluoro-2-morpholin-4-ylphenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCC(C)n1cnnc1SCC(=O)Nc1ccc(Cl)c(F)c1N1CCOCC1
InChIInChI=1S/C17H21ClFN5O2S/c1-11(2)24-10-20-22-17(24)27-9-14(25)21-13-4-3-12(18)15(19)16(13)23-5-7-26-8-6-23/h3-4,10-11H,5-9H2,1-2H3,(H,21,25)
InChIKeyUOFBNQRMDPUNCW-UHFFFAOYSA-N
MW413.91 g/mol
LogP3.22
Rot. Bonds6

About N-(4-chloro-3-fluoro-2-morpholin-4-ylphenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-(4-chloro-3-fluoro-2-morpholin-4-ylphenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 100746567) has the molecular formula C17H21ClFN5O2S and a molecular weight of 413.91 g/mol. Its IUPAC name is N-(4-chloro-3-fluoro-2-morpholin-4-ylphenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-chloro-3-fluoro-2-morpholin-4-ylphenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID100746567
Molecular FormulaC17H21ClFN5O2S
Molecular Weight413.91 g/mol
Exact Mass413.11
IUPAC NameN-(4-chloro-3-fluoro-2-morpholin-4-ylphenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCC(C)n1cnnc1SCC(=O)Nc1ccc(Cl)c(F)c1N1CCOCC1
InChIInChI=1S/C17H21ClFN5O2S/c1-11(2)24-10-20-22-17(24)27-9-14(25)21-13-4-3-12(18)15(19)16(13)23-5-7-26-8-6-23/h3-4,10-11H,5-9H2,1-2H3,(H,21,25)
InChIKeyUOFBNQRMDPUNCW-UHFFFAOYSA-N
XLogP3.22
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.91
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-propan-2-ylphenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7675740
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7352480
N-(3,5-dichloro-6-methyl-2-pyridinyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2470660
N-(3-ethyl-2-morpholin-4-ylpentyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 55634015
2-[2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]sulfanylacetamide
CID 8601354
3-[(4-chloro-3-fluoro-2-morpholin-4-ylphenyl)carbamoyl-methylamino]propanoic acid
CID 122092989
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-2-morpholin-4-ylphenyl)acetamide
CID 31242447
N-(4-iodophenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4819087
1-(4-morpholin-4-ylsulfonylphenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 7675778
N-(2-methyl-4-nitrophenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7675488
N-(3,4-dichlorophenyl)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8838182
N-(3-chloro-4-cyanophenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7675538

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-fluoro-2-morpholin-4-ylphenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(4-chloro-3-fluoro-2-morpholin-4-ylphenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 100746567) is N-(4-chloro-3-fluoro-2-morpholin-4-ylphenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(4-chloro-3-fluoro-2-morpholin-4-ylphenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(4-chloro-3-fluoro-2-morpholin-4-ylphenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is CC(C)n1cnnc1SCC(=O)Nc1ccc(Cl)c(F)c1N1CCOCC1.
What is the InChIKey of N-(4-chloro-3-fluoro-2-morpholin-4-ylphenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is UOFBNQRMDPUNCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClFN5O2S/c1-11(2)24-10-20-22-17(24)27-9-14(25)21-13-4-3-12(18)15(19)16(13)23-5-7-26-8-6-23/h3-4,10-11H,5-9H2,1-2H3,(H,21,25).
What are the key properties of N-(4-chloro-3-fluoro-2-morpholin-4-ylphenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(4-chloro-3-fluoro-2-morpholin-4-ylphenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 413.91 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-fluoro-2-morpholin-4-ylphenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 100746567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).