N-(5-fluoro-2-methylphenyl)-2-[[4-propan-2-yl-5-[1-(2-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

C25H31FN4O2S — CID 43866870

IUPACN-(5-fluoro-2-methylphenyl)-2-[[4-propan-2-yl-5-[1-(2-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(F)cc1NC(=O)CSc1nnc(C(C)Oc2ccccc2C(C)C)n1C(C)C
InChIInChI=1S/C25H31FN4O2S/c1-15(2)20-9-7-8-10-22(20)32-18(6)24-28-29-25(30(24)16(3)4)33-14-23(31)27-21-13-19(26)12-11-17(21)5/h7-13,15-16,18H,14H2,1-6H3,(H,27,31)
InChIKeyAOCRJTXQOIOCIR-UHFFFAOYSA-N
MW470.61 g/mol
LogP6.30
Rot. Bonds9

About N-(5-fluoro-2-methylphenyl)-2-[[4-propan-2-yl-5-[1-(2-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(5-fluoro-2-methylphenyl)-2-[[4-propan-2-yl-5-[1-(2-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 43866870) has the molecular formula C25H31FN4O2S and a molecular weight of 470.61 g/mol. Its IUPAC name is N-(5-fluoro-2-methylphenyl)-2-[[4-propan-2-yl-5-[1-(2-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(5-fluoro-2-methylphenyl)-2-[[4-propan-2-yl-5-[1-(2-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID43866870
Molecular FormulaC25H31FN4O2S
Molecular Weight470.61 g/mol
Exact Mass470.22
IUPAC NameN-(5-fluoro-2-methylphenyl)-2-[[4-propan-2-yl-5-[1-(2-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(F)cc1NC(=O)CSc1nnc(C(C)Oc2ccccc2C(C)C)n1C(C)C
InChIInChI=1S/C25H31FN4O2S/c1-15(2)20-9-7-8-10-22(20)32-18(6)24-28-29-25(30(24)16(3)4)33-14-23(31)27-21-13-19(26)12-11-17(21)5/h7-13,15-16,18H,14H2,1-6H3,(H,27,31)
InChIKeyAOCRJTXQOIOCIR-UHFFFAOYSA-N
XLogP6.30
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.61
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(5-fluoro-2-methylphenyl)-2-[[5-[1-(2-fluorophenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43868124
N-(2,5-difluorophenyl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43869800
N-(3-methylphenyl)-2-[[4-propan-2-yl-5-[1-(2-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43866864
N-(4-propan-2-ylphenyl)-2-[[4-propan-2-yl-5-[1-(2-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43866875
2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
CID 43869771
N-(3,4-dichlorophenyl)-2-[[4-propan-2-yl-5-[1-(2-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43866871
N-(5-chloro-2-methylphenyl)-2-[[5-[1-(4-fluorophenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43868720
2-[[4-propan-2-yl-5-[1-(2-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 43866836
N-(5-fluoro-2-methylphenyl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43869473
N-(4-bromo-2-methylphenyl)-2-[[5-[1-(2-fluorophenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43868154
1-phenyl-2-[[4-propan-2-yl-5-[1-(2-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 43866880
N-(4-bromo-2-methylphenyl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43869867

Frequently Asked Questions

What is the IUPAC name of N-(5-fluoro-2-methylphenyl)-2-[[4-propan-2-yl-5-[1-(2-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(5-fluoro-2-methylphenyl)-2-[[4-propan-2-yl-5-[1-(2-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 43866870) is N-(5-fluoro-2-methylphenyl)-2-[[4-propan-2-yl-5-[1-(2-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(5-fluoro-2-methylphenyl)-2-[[4-propan-2-yl-5-[1-(2-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(5-fluoro-2-methylphenyl)-2-[[4-propan-2-yl-5-[1-(2-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1ccc(F)cc1NC(=O)CSc1nnc(C(C)Oc2ccccc2C(C)C)n1C(C)C.
What is the InChIKey of N-(5-fluoro-2-methylphenyl)-2-[[4-propan-2-yl-5-[1-(2-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is AOCRJTXQOIOCIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN4O2S/c1-15(2)20-9-7-8-10-22(20)32-18(6)24-28-29-25(30(24)16(3)4)33-14-23(31)27-21-13-19(26)12-11-17(21)5/h7-13,15-16,18H,14H2,1-6H3,(H,27,31).
What are the key properties of N-(5-fluoro-2-methylphenyl)-2-[[4-propan-2-yl-5-[1-(2-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(5-fluoro-2-methylphenyl)-2-[[4-propan-2-yl-5-[1-(2-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 470.61 g/mol, XLogP of 6.30, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-fluoro-2-methylphenyl)-2-[[4-propan-2-yl-5-[1-(2-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 43866870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).