2-[4-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]triazol-1-yl]ethanol

C13H20N4OS — CID 66270187

IUPAC2-[4-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]triazol-1-yl]ethanol
SMILESCc1cc(C(C)NCc2cn(CCO)nn2)c(C)s1
InChIInChI=1S/C13H20N4OS/c1-9-6-13(11(3)19-9)10(2)14-7-12-8-17(4-5-18)16-15-12/h6,8,10,14,18H,4-5,7H2,1-3H3
InChIKeySMFLDEXBDRTVQA-UHFFFAOYSA-N
MW280.40 g/mol
LogP1.80
Rot. Bonds6

About 2-[4-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]triazol-1-yl]ethanol

2-[4-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]triazol-1-yl]ethanol (PubChem CID 66270187) has the molecular formula C13H20N4OS and a molecular weight of 280.40 g/mol. Its IUPAC name is 2-[4-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]triazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]triazol-1-yl]ethanol
PubChem CID66270187
Molecular FormulaC13H20N4OS
Molecular Weight280.40 g/mol
Exact Mass280.14
IUPAC Name2-[4-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]triazol-1-yl]ethanol
SMILESCc1cc(C(C)NCc2cn(CCO)nn2)c(C)s1
InChIInChI=1S/C13H20N4OS/c1-9-6-13(11(3)19-9)10(2)14-7-12-8-17(4-5-18)16-15-12/h6,8,10,14,18H,4-5,7H2,1-3H3
InChIKeySMFLDEXBDRTVQA-UHFFFAOYSA-N
XLogP1.80
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.40
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[[1-(2,5-difluorophenyl)ethylamino]methyl]triazol-1-yl]ethanol
CID 66270552
2-[4-[[1-(4-methylphenyl)ethylamino]methyl]triazol-1-yl]ethanol
CID 66268295
2-[4-[[1-(5-methylthiophen-2-yl)propan-2-ylamino]methyl]triazol-1-yl]ethanol
CID 66268505
3-[4-[[1-(5-methylthiophen-2-yl)ethylamino]methyl]triazol-1-yl]propan-1-ol
CID 66269133
2-[4-[[[(1S)-1-(3-methylphenyl)ethyl]amino]methyl]triazol-1-yl]ethanol
CID 81363740
2-[4-[[[(1S)-1-phenylethyl]amino]methyl]triazol-1-yl]ethanol
CID 81351583
2-[4-[(5-methylhexan-2-ylamino)methyl]triazol-1-yl]ethanol
CID 66268833
2-[4-[[[(1S)-1-(4-methoxyphenyl)ethyl]amino]methyl]triazol-1-yl]ethanol
CID 81371367
2-[4-[(1-cyclohexylethylamino)methyl]triazol-1-yl]ethanol
CID 66268500
2-[4-[(octan-2-ylamino)methyl]triazol-1-yl]ethanol
CID 66269808
3-[4-[[[(1R)-1-(2-bromophenyl)ethyl]amino]methyl]triazol-1-yl]propan-1-ol
CID 81379401
2-[4-[(1-ethoxypropan-2-ylamino)methyl]triazol-1-yl]ethanol
CID 66268687

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]triazol-1-yl]ethanol?
The IUPAC name of 2-[4-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]triazol-1-yl]ethanol (CID 66270187) is 2-[4-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]triazol-1-yl]ethanol.
What is the SMILES notation for 2-[4-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]triazol-1-yl]ethanol?
The canonical SMILES for 2-[4-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]triazol-1-yl]ethanol is Cc1cc(C(C)NCc2cn(CCO)nn2)c(C)s1.
What is the InChIKey of 2-[4-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]triazol-1-yl]ethanol?
The InChIKey is SMFLDEXBDRTVQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4OS/c1-9-6-13(11(3)19-9)10(2)14-7-12-8-17(4-5-18)16-15-12/h6,8,10,14,18H,4-5,7H2,1-3H3.
What are the key properties of 2-[4-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]triazol-1-yl]ethanol?
2-[4-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]triazol-1-yl]ethanol has a molecular weight of 280.40 g/mol, XLogP of 1.80, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]triazol-1-yl]ethanol is sourced from PubChem (CID 66270187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).