N,N-diethyl-4-[4-ethyl-5-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]aniline

C22H25N5OS2 — CID 46806138

IUPACN,N-diethyl-4-[4-ethyl-5-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]aniline
SMILESCCN(CC)c1ccc(-c2nnc(SCc3coc(-c4cccs4)n3)n2CC)cc1
InChIInChI=1S/C22H25N5OS2/c1-4-26(5-2)18-11-9-16(10-12-18)20-24-25-22(27(20)6-3)30-15-17-14-28-21(23-17)19-8-7-13-29-19/h7-14H,4-6,15H2,1-3H3
InChIKeyDPUYYMZIXRLMIO-UHFFFAOYSA-N
MW439.61 g/mol
LogP5.82
Rot. Bonds9

About N,N-diethyl-4-[4-ethyl-5-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]aniline

N,N-diethyl-4-[4-ethyl-5-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]aniline (PubChem CID 46806138) has the molecular formula C22H25N5OS2 and a molecular weight of 439.61 g/mol. Its IUPAC name is N,N-diethyl-4-[4-ethyl-5-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]aniline.

Molecular Properties

Compound NameN,N-diethyl-4-[4-ethyl-5-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]aniline
PubChem CID46806138
Molecular FormulaC22H25N5OS2
Molecular Weight439.61 g/mol
Exact Mass439.15
IUPAC NameN,N-diethyl-4-[4-ethyl-5-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]aniline
SMILESCCN(CC)c1ccc(-c2nnc(SCc3coc(-c4cccs4)n3)n2CC)cc1
InChIInChI=1S/C22H25N5OS2/c1-4-26(5-2)18-11-9-16(10-12-18)20-24-25-22(27(20)6-3)30-15-17-14-28-21(23-17)19-8-7-13-29-19/h7-14H,4-6,15H2,1-3H3
InChIKeyDPUYYMZIXRLMIO-UHFFFAOYSA-N
XLogP5.82
TPSA59.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.61
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Launch Full Analysis

Related Compounds

4-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-thiophen-2-yl-1,3-oxazole
CID 7625422
4-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-thiophen-2-yl-1,3-oxazole
CID 2566188
1-[4-butyl-5-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine
CID 112776556
4-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-thiophen-2-yl-1,3-oxazole
CID 112785776
3-[[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine
CID 134018264
2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135993430
2-(4-methylphenyl)-5-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]-1,3,4-oxadiazole
CID 7816237
6-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]phenanthridine
CID 18266812
4-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanylmethyl]-2-thiophen-2-yl-1,3-oxazole
CID 40567953
4-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2,4-dimethylphenyl)-1,3-oxazole
CID 24674379
2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-thiophen-2-yl-1,3,4-oxadiazole
CID 24670825
2-thiophen-2-yl-4-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole
CID 51294564

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[4-ethyl-5-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]aniline?
The IUPAC name of N,N-diethyl-4-[4-ethyl-5-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]aniline (CID 46806138) is N,N-diethyl-4-[4-ethyl-5-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]aniline.
What is the SMILES notation for N,N-diethyl-4-[4-ethyl-5-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]aniline?
The canonical SMILES for N,N-diethyl-4-[4-ethyl-5-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]aniline is CCN(CC)c1ccc(-c2nnc(SCc3coc(-c4cccs4)n3)n2CC)cc1.
What is the InChIKey of N,N-diethyl-4-[4-ethyl-5-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]aniline?
The InChIKey is DPUYYMZIXRLMIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5OS2/c1-4-26(5-2)18-11-9-16(10-12-18)20-24-25-22(27(20)6-3)30-15-17-14-28-21(23-17)19-8-7-13-29-19/h7-14H,4-6,15H2,1-3H3.
What are the key properties of N,N-diethyl-4-[4-ethyl-5-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]aniline?
N,N-diethyl-4-[4-ethyl-5-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]aniline has a molecular weight of 439.61 g/mol, XLogP of 5.82, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[4-ethyl-5-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]aniline is sourced from PubChem (CID 46806138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).