[1-[4-[2-(methylamino)ethynyl]phenyl]triazol-4-yl]methanol

C12H12N4O — CID 144768553

IUPAC[1-[4-[2-(methylamino)ethynyl]phenyl]triazol-4-yl]methanol
SMILESCNC#Cc1ccc(-n2cc(CO)nn2)cc1
InChIInChI=1S/C12H12N4O/c1-13-7-6-10-2-4-12(5-3-10)16-8-11(9-17)14-15-16/h2-5,8,13,17H,9H2,1H3
InChIKeyLMSMTVSKCXNOMV-UHFFFAOYSA-N
MW228.25 g/mol
LogP0.29
Rot. Bonds2

About [1-[4-[2-(methylamino)ethynyl]phenyl]triazol-4-yl]methanol

[1-[4-[2-(methylamino)ethynyl]phenyl]triazol-4-yl]methanol (PubChem CID 144768553) has the molecular formula C12H12N4O and a molecular weight of 228.25 g/mol. Its IUPAC name is [1-[4-[2-(methylamino)ethynyl]phenyl]triazol-4-yl]methanol.

Molecular Properties

Compound Name[1-[4-[2-(methylamino)ethynyl]phenyl]triazol-4-yl]methanol
PubChem CID144768553
Molecular FormulaC12H12N4O
Molecular Weight228.25 g/mol
Exact Mass228.10
IUPAC Name[1-[4-[2-(methylamino)ethynyl]phenyl]triazol-4-yl]methanol
SMILESCNC#Cc1ccc(-n2cc(CO)nn2)cc1
InChIInChI=1S/C12H12N4O/c1-13-7-6-10-2-4-12(5-3-10)16-8-11(9-17)14-15-16/h2-5,8,13,17H,9H2,1H3
InChIKeyLMSMTVSKCXNOMV-UHFFFAOYSA-N
XLogP0.29
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-(4-propylphenyl)triazol-4-yl]methanol
CID 59667719
3-[4-[4-(hydroxymethyl)triazol-1-yl]phenyl]propanenitrile
CID 150622052
[1-(4-hexylphenyl)triazol-4-yl]methanol
CID 70928371
[1-(6-bromo-3-pyridinyl)triazol-4-yl]methanol
CID 83854134
[1-(4-but-3-en-1-ynylphenyl)triazol-4-yl]methanamine
CID 129168097
propyl 4-[4-(hydroxymethyl)triazol-1-yl]benzoate
CID 82195646
[1-(4-methoxy-3-methylphenyl)triazol-4-yl]methanol
CID 62399943
[1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-4-yl]methanol
CID 55066745
4-[4-(bromomethyl)triazol-1-yl]benzonitrile
CID 121361256
1-[1-(4-ethylphenyl)triazol-4-yl]-N-methylmethanamine
CID 66206463
[1-(4-methyl-3-nitrophenyl)triazol-4-yl]methanol
CID 62399938
2-(1-phenyltriazol-4-yl)ethanol
CID 62400146

Frequently Asked Questions

What is the IUPAC name of [1-[4-[2-(methylamino)ethynyl]phenyl]triazol-4-yl]methanol?
The IUPAC name of [1-[4-[2-(methylamino)ethynyl]phenyl]triazol-4-yl]methanol (CID 144768553) is [1-[4-[2-(methylamino)ethynyl]phenyl]triazol-4-yl]methanol.
What is the SMILES notation for [1-[4-[2-(methylamino)ethynyl]phenyl]triazol-4-yl]methanol?
The canonical SMILES for [1-[4-[2-(methylamino)ethynyl]phenyl]triazol-4-yl]methanol is CNC#Cc1ccc(-n2cc(CO)nn2)cc1.
What is the InChIKey of [1-[4-[2-(methylamino)ethynyl]phenyl]triazol-4-yl]methanol?
The InChIKey is LMSMTVSKCXNOMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O/c1-13-7-6-10-2-4-12(5-3-10)16-8-11(9-17)14-15-16/h2-5,8,13,17H,9H2,1H3.
What are the key properties of [1-[4-[2-(methylamino)ethynyl]phenyl]triazol-4-yl]methanol?
[1-[4-[2-(methylamino)ethynyl]phenyl]triazol-4-yl]methanol has a molecular weight of 228.25 g/mol, XLogP of 0.29, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[2-(methylamino)ethynyl]phenyl]triazol-4-yl]methanol is sourced from PubChem (CID 144768553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).