ethane;1-(4-ethylphenyl)-5-(oxan-2-yloxymethyl)triazole

C18H27N3O2 — CID 145305024

IUPACethane;1-(4-ethylphenyl)-5-(oxan-2-yloxymethyl)triazole
SMILESCC.CCc1ccc(-n2nncc2COC2CCCCO2)cc1
InChIInChI=1S/C16H21N3O2.C2H6/c1-2-13-6-8-14(9-7-13)19-15(11-17-18-19)12-21-16-5-3-4-10-20-16;1-2/h6-9,11,16H,2-5,10,12H2,1H3;1-2H3
InChIKeyTWIPGIQHDXIUTF-UHFFFAOYSA-N
MW317.43 g/mol
LogP3.90
Rot. Bonds5

About ethane;1-(4-ethylphenyl)-5-(oxan-2-yloxymethyl)triazole

ethane;1-(4-ethylphenyl)-5-(oxan-2-yloxymethyl)triazole (PubChem CID 145305024) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is ethane;1-(4-ethylphenyl)-5-(oxan-2-yloxymethyl)triazole.

Molecular Properties

Compound Nameethane;1-(4-ethylphenyl)-5-(oxan-2-yloxymethyl)triazole
PubChem CID145305024
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC Nameethane;1-(4-ethylphenyl)-5-(oxan-2-yloxymethyl)triazole
SMILESCC.CCc1ccc(-n2nncc2COC2CCCCO2)cc1
InChIInChI=1S/C16H21N3O2.C2H6/c1-2-13-6-8-14(9-7-13)19-15(11-17-18-19)12-21-16-5-3-4-10-20-16;1-2/h6-9,11,16H,2-5,10,12H2,1H3;1-2H3
InChIKeyTWIPGIQHDXIUTF-UHFFFAOYSA-N
XLogP3.90
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[5-(oxan-2-yloxymethyl)triazol-1-yl]benzoic acid
CID 18548708
[4-chloro-5-(dimethylamino)-2-[[3-[3-[5-(oxan-2-yloxymethyl)triazol-1-yl]phenyl]-3-oxopropanoyl]amino]phenyl]carbamic acid
CID 18613172
2-bromo-5-(oxan-2-yloxymethyl)pyridine
CID 18469682
3-ethyl-1-methyl-5-(oxan-2-yloxymethyl)pyrazole
CID 162435947
1-ethyl-2-[[4-[4-(oxan-2-yloxymethyl)triazol-1-yl]phenyl]methyl]hydrazine
CID 170704885
1-methyl-2-[[4-[4-(oxan-2-yloxymethyl)triazol-1-yl]phenyl]methyl]hydrazine
CID 153349674
(2S)-2-[(4-bromophenyl)methoxy]oxane
CID 68903974
[4-(oxan-2-yloxymethyl)phenyl]-di(propan-2-yl)sulfanium
CID 163530015
4-(oxan-2-yloxymethyl)-N-[4-[1-[4-[4-(oxan-2-yloxymethyl)-N-[4-(oxan-2-yloxymethyl)phenyl]anilino]phenyl]ethyl]phenyl]-N-[4-(oxan-2-yloxymethyl)phenyl]aniline
CID 90246761
2-[4-(oxan-2-yloxymethyl)phenoxy]oxane
CID 101362561
4-(oxan-2-yloxymethyl)-N-[4-[4-[4-(oxan-2-yloxymethyl)-N-[4-[4-(oxan-2-yloxymethyl)phenyl]phenyl]anilino]phenyl]phenyl]-N-[4-[4-(oxan-2-yloxymethyl)phenyl]phenyl]aniline
CID 89394119
1-methyl-5-[[(2R)-oxan-2-yl]oxymethyl]pyrazol-3-amine
CID 124673951

Frequently Asked Questions

What is the IUPAC name of ethane;1-(4-ethylphenyl)-5-(oxan-2-yloxymethyl)triazole?
The IUPAC name of ethane;1-(4-ethylphenyl)-5-(oxan-2-yloxymethyl)triazole (CID 145305024) is ethane;1-(4-ethylphenyl)-5-(oxan-2-yloxymethyl)triazole.
What is the SMILES notation for ethane;1-(4-ethylphenyl)-5-(oxan-2-yloxymethyl)triazole?
The canonical SMILES for ethane;1-(4-ethylphenyl)-5-(oxan-2-yloxymethyl)triazole is CC.CCc1ccc(-n2nncc2COC2CCCCO2)cc1.
What is the InChIKey of ethane;1-(4-ethylphenyl)-5-(oxan-2-yloxymethyl)triazole?
The InChIKey is TWIPGIQHDXIUTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2.C2H6/c1-2-13-6-8-14(9-7-13)19-15(11-17-18-19)12-21-16-5-3-4-10-20-16;1-2/h6-9,11,16H,2-5,10,12H2,1H3;1-2H3.
What are the key properties of ethane;1-(4-ethylphenyl)-5-(oxan-2-yloxymethyl)triazole?
ethane;1-(4-ethylphenyl)-5-(oxan-2-yloxymethyl)triazole has a molecular weight of 317.43 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-(4-ethylphenyl)-5-(oxan-2-yloxymethyl)triazole is sourced from PubChem (CID 145305024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).