N,N-diethyl-4-[4-ethyl-5-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]aniline

C22H29N5OS — CID 86901088

IUPACN,N-diethyl-4-[4-ethyl-5-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]aniline
SMILESCCN(CC)c1ccc(-c2nnc(SCc3noc4c3CCCC4)n2CC)cc1
InChIInChI=1S/C22H29N5OS/c1-4-26(5-2)17-13-11-16(12-14-17)21-23-24-22(27(21)6-3)29-15-19-18-9-7-8-10-20(18)28-25-19/h11-14H,4-10,15H2,1-3H3
InChIKeyNQZBPSRABSCETE-UHFFFAOYSA-N
MW411.58 g/mol
LogP4.97
Rot. Bonds8

About N,N-diethyl-4-[4-ethyl-5-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]aniline

N,N-diethyl-4-[4-ethyl-5-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]aniline (PubChem CID 86901088) has the molecular formula C22H29N5OS and a molecular weight of 411.58 g/mol. Its IUPAC name is N,N-diethyl-4-[4-ethyl-5-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]aniline.

Molecular Properties

Compound NameN,N-diethyl-4-[4-ethyl-5-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]aniline
PubChem CID86901088
Molecular FormulaC22H29N5OS
Molecular Weight411.58 g/mol
Exact Mass411.21
IUPAC NameN,N-diethyl-4-[4-ethyl-5-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]aniline
SMILESCCN(CC)c1ccc(-c2nnc(SCc3noc4c3CCCC4)n2CC)cc1
InChIInChI=1S/C22H29N5OS/c1-4-26(5-2)17-13-11-16(12-14-17)21-23-24-22(27(21)6-3)29-15-19-18-9-7-8-10-20(18)28-25-19/h11-14H,4-10,15H2,1-3H3
InChIKeyNQZBPSRABSCETE-UHFFFAOYSA-N
XLogP4.97
TPSA59.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.58
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Launch Full Analysis

Related Compounds

3-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
CID 86901073
3-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
CID 86901058
3-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
CID 86901122
4-[5-[(6-chloro-3-pyridinyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-N,N-diethylaniline
CID 55525009
2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 74674049
3-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
CID 86900958
N,N-diethyl-4-[4-ethyl-5-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]aniline
CID 55574760
3-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
CID 86901033
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
2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 19641892
2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylmorpholin-4-yl)ethanone
CID 55479793
2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-difluorophenyl)ethanol
CID 112839926

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[4-ethyl-5-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]aniline?
The IUPAC name of N,N-diethyl-4-[4-ethyl-5-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]aniline (CID 86901088) is N,N-diethyl-4-[4-ethyl-5-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]aniline.
What is the SMILES notation for N,N-diethyl-4-[4-ethyl-5-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]aniline?
The canonical SMILES for N,N-diethyl-4-[4-ethyl-5-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]aniline is CCN(CC)c1ccc(-c2nnc(SCc3noc4c3CCCC4)n2CC)cc1.
What is the InChIKey of N,N-diethyl-4-[4-ethyl-5-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]aniline?
The InChIKey is NQZBPSRABSCETE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5OS/c1-4-26(5-2)17-13-11-16(12-14-17)21-23-24-22(27(21)6-3)29-15-19-18-9-7-8-10-20(18)28-25-19/h11-14H,4-10,15H2,1-3H3.
What are the key properties of N,N-diethyl-4-[4-ethyl-5-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]aniline?
N,N-diethyl-4-[4-ethyl-5-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]aniline has a molecular weight of 411.58 g/mol, XLogP of 4.97, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[4-ethyl-5-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]aniline is sourced from PubChem (CID 86901088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).