3-[5-[(1R)-1-amino-2-methylpropyl]-1H-1,2,4-triazol-3-yl]phenol

C12H16N4O — CID 97288479

IUPAC3-[5-[(1R)-1-amino-2-methylpropyl]-1H-1,2,4-triazol-3-yl]phenol
SMILESCC(C)[C@@H](N)c1nc(-c2cccc(O)c2)n[nH]1
InChIInChI=1S/C12H16N4O/c1-7(2)10(13)12-14-11(15-16-12)8-4-3-5-9(17)6-8/h3-7,10,17H,13H2,1-2H3,(H,14,15,16)/t10-/m1/s1
InChIKeyVRURVAHYTDLBFK-SNVBAGLBSA-N
MW232.29 g/mol
LogP1.83
Rot. Bonds3

About 3-[5-[(1R)-1-amino-2-methylpropyl]-1H-1,2,4-triazol-3-yl]phenol

3-[5-[(1R)-1-amino-2-methylpropyl]-1H-1,2,4-triazol-3-yl]phenol (PubChem CID 97288479) has the molecular formula C12H16N4O and a molecular weight of 232.29 g/mol. Its IUPAC name is 3-[5-[(1R)-1-amino-2-methylpropyl]-1H-1,2,4-triazol-3-yl]phenol.

Molecular Properties

Compound Name3-[5-[(1R)-1-amino-2-methylpropyl]-1H-1,2,4-triazol-3-yl]phenol
PubChem CID97288479
Molecular FormulaC12H16N4O
Molecular Weight232.29 g/mol
Exact Mass232.13
IUPAC Name3-[5-[(1R)-1-amino-2-methylpropyl]-1H-1,2,4-triazol-3-yl]phenol
SMILESCC(C)[C@@H](N)c1nc(-c2cccc(O)c2)n[nH]1
InChIInChI=1S/C12H16N4O/c1-7(2)10(13)12-14-11(15-16-12)8-4-3-5-9(17)6-8/h3-7,10,17H,13H2,1-2H3,(H,14,15,16)/t10-/m1/s1
InChIKeyVRURVAHYTDLBFK-SNVBAGLBSA-N
XLogP1.83
TPSA87.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.29
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[5-[(S)-amino-(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]phenol
CID 97287874
3-[5-[(1R)-1-amino-2-phenylethyl]-1H-1,2,4-triazol-3-yl]phenol
CID 97288602
3-[5-[(1R)-1-amino-2-methylpropyl]-1,2,4-oxadiazol-3-yl]phenol
CID 96810008
(1R)-1-[3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]ethanamine
CID 94902136
3-(5-chloro-1H-1,2,4-triazol-3-yl)phenol
CID 84666531
3-[5-[(S)-amino-(3-ethoxy-4-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]phenol
CID 97288152
2-amino-5-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenol
CID 61336964
1-[3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-5-yl]ethanamine
CID 62951873
2-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]propanoic acid
CID 84698395
3-(5-propan-2-yl-1H-pyrazol-3-yl)phenol
CID 118099844
3-[3-[(1R)-1-methoxyethyl]phenyl]-5-propan-2-yl-1H-1,2,4-triazole
CID 97434250
(1R)-3-methyl-1-(3-phenyl-1H-1,2,4-triazol-5-yl)butan-1-amine
CID 104904387

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(1R)-1-amino-2-methylpropyl]-1H-1,2,4-triazol-3-yl]phenol?
The IUPAC name of 3-[5-[(1R)-1-amino-2-methylpropyl]-1H-1,2,4-triazol-3-yl]phenol (CID 97288479) is 3-[5-[(1R)-1-amino-2-methylpropyl]-1H-1,2,4-triazol-3-yl]phenol.
What is the SMILES notation for 3-[5-[(1R)-1-amino-2-methylpropyl]-1H-1,2,4-triazol-3-yl]phenol?
The canonical SMILES for 3-[5-[(1R)-1-amino-2-methylpropyl]-1H-1,2,4-triazol-3-yl]phenol is CC(C)[C@@H](N)c1nc(-c2cccc(O)c2)n[nH]1.
What is the InChIKey of 3-[5-[(1R)-1-amino-2-methylpropyl]-1H-1,2,4-triazol-3-yl]phenol?
The InChIKey is VRURVAHYTDLBFK-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H16N4O/c1-7(2)10(13)12-14-11(15-16-12)8-4-3-5-9(17)6-8/h3-7,10,17H,13H2,1-2H3,(H,14,15,16)/t10-/m1/s1.
What are the key properties of 3-[5-[(1R)-1-amino-2-methylpropyl]-1H-1,2,4-triazol-3-yl]phenol?
3-[5-[(1R)-1-amino-2-methylpropyl]-1H-1,2,4-triazol-3-yl]phenol has a molecular weight of 232.29 g/mol, XLogP of 1.83, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(1R)-1-amino-2-methylpropyl]-1H-1,2,4-triazol-3-yl]phenol is sourced from PubChem (CID 97288479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).