N-(2-fluorophenyl)-2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C22H25FN4O3S — CID 43883558

IUPACN-(2-fluorophenyl)-2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1cccc(OC(C)c2nnc(SCC(=O)Nc3ccccc3F)n2C(C)C)c1
InChIInChI=1S/C22H25FN4O3S/c1-14(2)27-21(15(3)30-17-9-7-8-16(12-17)29-4)25-26-22(27)31-13-20(28)24-19-11-6-5-10-18(19)23/h5-12,14-15H,13H2,1-4H3,(H,24,28)
InChIKeyBPQVBMFPMWLOFI-UHFFFAOYSA-N
MW444.53 g/mol
LogP4.88
Rot. Bonds9

About N-(2-fluorophenyl)-2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(2-fluorophenyl)-2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 43883558) has the molecular formula C22H25FN4O3S and a molecular weight of 444.53 g/mol. Its IUPAC name is N-(2-fluorophenyl)-2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-fluorophenyl)-2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID43883558
Molecular FormulaC22H25FN4O3S
Molecular Weight444.53 g/mol
Exact Mass444.16
IUPAC NameN-(2-fluorophenyl)-2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1cccc(OC(C)c2nnc(SCC(=O)Nc3ccccc3F)n2C(C)C)c1
InChIInChI=1S/C22H25FN4O3S/c1-14(2)27-21(15(3)30-17-9-7-8-16(12-17)29-4)25-26-22(27)31-13-20(28)24-19-11-6-5-10-18(19)23/h5-12,14-15H,13H2,1-4H3,(H,24,28)
InChIKeyBPQVBMFPMWLOFI-UHFFFAOYSA-N
XLogP4.88
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 43883523
N-(2-fluorophenyl)-2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43883376
2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 43883524
N-(4-chloro-2-methylphenyl)-2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43883432
N-(4-ethylphenyl)-2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43883520
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-(2,5-difluorophenyl)-2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43869982
N-(2-ethylphenyl)-2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43870017
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-bromophenyl)-2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43883198
N-(2-chlorophenyl)-2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43883347
N-(2,5-dichlorophenyl)-2-[[5-[1-(2-fluorophenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43868113

Frequently Asked Questions

What is the IUPAC name of N-(2-fluorophenyl)-2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-fluorophenyl)-2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 43883558) is N-(2-fluorophenyl)-2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-fluorophenyl)-2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-fluorophenyl)-2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1cccc(OC(C)c2nnc(SCC(=O)Nc3ccccc3F)n2C(C)C)c1.
What is the InChIKey of N-(2-fluorophenyl)-2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is BPQVBMFPMWLOFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O3S/c1-14(2)27-21(15(3)30-17-9-7-8-16(12-17)29-4)25-26-22(27)31-13-20(28)24-19-11-6-5-10-18(19)23/h5-12,14-15H,13H2,1-4H3,(H,24,28).
What are the key properties of N-(2-fluorophenyl)-2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2-fluorophenyl)-2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 444.53 g/mol, XLogP of 4.88, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluorophenyl)-2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 43883558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).