2-[4-[(prop-2-ynylamino)methyl]triazol-1-yl]ethanol

C8H12N4O — CID 66270343

IUPAC2-[4-[(prop-2-ynylamino)methyl]triazol-1-yl]ethanol
SMILESC#CCNCc1cn(CCO)nn1
InChIInChI=1S/C8H12N4O/c1-2-3-9-6-8-7-12(4-5-13)11-10-8/h1,7,9,13H,3-6H2
InChIKeyXDGUCKCNKCLWEE-UHFFFAOYSA-N
MW180.21 g/mol
LogP-1.01
Rot. Bonds5

About 2-[4-[(prop-2-ynylamino)methyl]triazol-1-yl]ethanol

2-[4-[(prop-2-ynylamino)methyl]triazol-1-yl]ethanol (PubChem CID 66270343) has the molecular formula C8H12N4O and a molecular weight of 180.21 g/mol. Its IUPAC name is 2-[4-[(prop-2-ynylamino)methyl]triazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[(prop-2-ynylamino)methyl]triazol-1-yl]ethanol
PubChem CID66270343
Molecular FormulaC8H12N4O
Molecular Weight180.21 g/mol
Exact Mass180.10
IUPAC Name2-[4-[(prop-2-ynylamino)methyl]triazol-1-yl]ethanol
SMILESC#CCNCc1cn(CCO)nn1
InChIInChI=1S/C8H12N4O/c1-2-3-9-6-8-7-12(4-5-13)11-10-8/h1,7,9,13H,3-6H2
InChIKeyXDGUCKCNKCLWEE-UHFFFAOYSA-N
XLogP-1.01
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 5-1.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]-N,N-dimethylacetamide
CID 66270736
2-[4-[(2-methylsulfanylethylamino)methyl]triazol-1-yl]ethanol
CID 66270211
3-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]propanenitrile
CID 66270547
6-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]hexan-1-ol
CID 114008894
4-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]butan-2-ol
CID 66269646
2-[4-[(4-aminobutylamino)methyl]triazol-1-yl]ethanol
CID 66269810
2-[4-[(2-propan-2-yloxyethylamino)methyl]triazol-1-yl]ethanol
CID 104759404
2-[4-[(2,2,3-trimethylbutylamino)methyl]triazol-1-yl]ethanol
CID 114099502
3-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]-2,2-dimethylpropanamide
CID 114167058
2-[4-[[3-(diethylamino)propylamino]methyl]triazol-1-yl]ethanol
CID 66268074
2-[4-[[(1-methylpyrrolidin-3-yl)methylamino]methyl]triazol-1-yl]ethanol
CID 66269246
2-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]-N-propylacetamide
CID 66269035

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(prop-2-ynylamino)methyl]triazol-1-yl]ethanol?
The IUPAC name of 2-[4-[(prop-2-ynylamino)methyl]triazol-1-yl]ethanol (CID 66270343) is 2-[4-[(prop-2-ynylamino)methyl]triazol-1-yl]ethanol.
What is the SMILES notation for 2-[4-[(prop-2-ynylamino)methyl]triazol-1-yl]ethanol?
The canonical SMILES for 2-[4-[(prop-2-ynylamino)methyl]triazol-1-yl]ethanol is C#CCNCc1cn(CCO)nn1.
What is the InChIKey of 2-[4-[(prop-2-ynylamino)methyl]triazol-1-yl]ethanol?
The InChIKey is XDGUCKCNKCLWEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O/c1-2-3-9-6-8-7-12(4-5-13)11-10-8/h1,7,9,13H,3-6H2.
What are the key properties of 2-[4-[(prop-2-ynylamino)methyl]triazol-1-yl]ethanol?
2-[4-[(prop-2-ynylamino)methyl]triazol-1-yl]ethanol has a molecular weight of 180.21 g/mol, XLogP of -1.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(prop-2-ynylamino)methyl]triazol-1-yl]ethanol is sourced from PubChem (CID 66270343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).