3-[4-[[(4,5-dimethylthiophen-2-yl)methylamino]methyl]triazol-1-yl]propan-1-ol

C13H20N4OS — CID 66268569

IUPAC3-[4-[[(4,5-dimethylthiophen-2-yl)methylamino]methyl]triazol-1-yl]propan-1-ol
SMILESCc1cc(CNCc2cn(CCCO)nn2)sc1C
InChIInChI=1S/C13H20N4OS/c1-10-6-13(19-11(10)2)8-14-7-12-9-17(16-15-12)4-3-5-18/h6,9,14,18H,3-5,7-8H2,1-2H3
InChIKeyDXFAXUMKYVODTA-UHFFFAOYSA-N
MW280.40 g/mol
LogP1.63
Rot. Bonds7

About 3-[4-[[(4,5-dimethylthiophen-2-yl)methylamino]methyl]triazol-1-yl]propan-1-ol

3-[4-[[(4,5-dimethylthiophen-2-yl)methylamino]methyl]triazol-1-yl]propan-1-ol (PubChem CID 66268569) has the molecular formula C13H20N4OS and a molecular weight of 280.40 g/mol. Its IUPAC name is 3-[4-[[(4,5-dimethylthiophen-2-yl)methylamino]methyl]triazol-1-yl]propan-1-ol.

Molecular Properties

Compound Name3-[4-[[(4,5-dimethylthiophen-2-yl)methylamino]methyl]triazol-1-yl]propan-1-ol
PubChem CID66268569
Molecular FormulaC13H20N4OS
Molecular Weight280.40 g/mol
Exact Mass280.14
IUPAC Name3-[4-[[(4,5-dimethylthiophen-2-yl)methylamino]methyl]triazol-1-yl]propan-1-ol
SMILESCc1cc(CNCc2cn(CCCO)nn2)sc1C
InChIInChI=1S/C13H20N4OS/c1-10-6-13(19-11(10)2)8-14-7-12-9-17(16-15-12)4-3-5-18/h6,9,14,18H,3-5,7-8H2,1-2H3
InChIKeyDXFAXUMKYVODTA-UHFFFAOYSA-N
XLogP1.63
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.40
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-[[(4-methylphenyl)methylamino]methyl]triazol-1-yl]propan-1-ol
CID 66269103
3-[4-[[(3-methylphenyl)methylamino]methyl]triazol-1-yl]propan-1-ol
CID 66269485
3-[4-[(2-aminoethylamino)methyl]triazol-1-yl]propan-1-ol
CID 66268362
2-[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]-N-methylacetamide
CID 66269111
3-[4-[(hexylamino)methyl]triazol-1-yl]propan-1-ol
CID 66270242
3-[4-[(1,2-oxazol-5-ylmethylamino)methyl]triazol-1-yl]propan-1-ol
CID 114185876
2-[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]-N-propan-2-ylacetamide
CID 66270629
methyl 2-[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]acetate
CID 66268145
3-[4-[(2-propan-2-yloxyethylamino)methyl]triazol-1-yl]propan-1-ol
CID 104759251
3-[4-[(2,3,3-trimethylbutylamino)methyl]triazol-1-yl]propan-1-ol
CID 83143100
3-[4-[[[3-(methoxymethyl)phenyl]methylamino]methyl]triazol-1-yl]propan-1-ol
CID 66268557
3-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]triazol-1-yl]propan-1-ol
CID 66268156

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(4,5-dimethylthiophen-2-yl)methylamino]methyl]triazol-1-yl]propan-1-ol?
The IUPAC name of 3-[4-[[(4,5-dimethylthiophen-2-yl)methylamino]methyl]triazol-1-yl]propan-1-ol (CID 66268569) is 3-[4-[[(4,5-dimethylthiophen-2-yl)methylamino]methyl]triazol-1-yl]propan-1-ol.
What is the SMILES notation for 3-[4-[[(4,5-dimethylthiophen-2-yl)methylamino]methyl]triazol-1-yl]propan-1-ol?
The canonical SMILES for 3-[4-[[(4,5-dimethylthiophen-2-yl)methylamino]methyl]triazol-1-yl]propan-1-ol is Cc1cc(CNCc2cn(CCCO)nn2)sc1C.
What is the InChIKey of 3-[4-[[(4,5-dimethylthiophen-2-yl)methylamino]methyl]triazol-1-yl]propan-1-ol?
The InChIKey is DXFAXUMKYVODTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4OS/c1-10-6-13(19-11(10)2)8-14-7-12-9-17(16-15-12)4-3-5-18/h6,9,14,18H,3-5,7-8H2,1-2H3.
What are the key properties of 3-[4-[[(4,5-dimethylthiophen-2-yl)methylamino]methyl]triazol-1-yl]propan-1-ol?
3-[4-[[(4,5-dimethylthiophen-2-yl)methylamino]methyl]triazol-1-yl]propan-1-ol has a molecular weight of 280.40 g/mol, XLogP of 1.63, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[(4,5-dimethylthiophen-2-yl)methylamino]methyl]triazol-1-yl]propan-1-ol is sourced from PubChem (CID 66268569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).