3-[5-[(S)-amino-(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]phenol

C16H16N4O — CID 97287874

IUPAC3-[5-[(S)-amino-(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]phenol
SMILESCc1ccc([C@H](N)c2nc(-c3cccc(O)c3)n[nH]2)cc1
InChIInChI=1S/C16H16N4O/c1-10-5-7-11(8-6-10)14(17)16-18-15(19-20-16)12-3-2-4-13(21)9-12/h2-9,14,21H,17H2,1H3,(H,18,19,20)/t14-/m0/s1
InChIKeyVGEFKHMSJDKHPR-AWEZNQCLSA-N
MW280.33 g/mol
LogP2.53
Rot. Bonds3

About 3-[5-[(S)-amino-(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]phenol

3-[5-[(S)-amino-(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]phenol (PubChem CID 97287874) has the molecular formula C16H16N4O and a molecular weight of 280.33 g/mol. Its IUPAC name is 3-[5-[(S)-amino-(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]phenol.

Molecular Properties

Compound Name3-[5-[(S)-amino-(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]phenol
PubChem CID97287874
Molecular FormulaC16H16N4O
Molecular Weight280.33 g/mol
Exact Mass280.13
IUPAC Name3-[5-[(S)-amino-(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]phenol
SMILESCc1ccc([C@H](N)c2nc(-c3cccc(O)c3)n[nH]2)cc1
InChIInChI=1S/C16H16N4O/c1-10-5-7-11(8-6-10)14(17)16-18-15(19-20-16)12-3-2-4-13(21)9-12/h2-9,14,21H,17H2,1H3,(H,18,19,20)/t14-/m0/s1
InChIKeyVGEFKHMSJDKHPR-AWEZNQCLSA-N
XLogP2.53
TPSA87.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(S)-amino-(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]phenol?
The IUPAC name of 3-[5-[(S)-amino-(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]phenol (CID 97287874) is 3-[5-[(S)-amino-(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]phenol.
What is the SMILES notation for 3-[5-[(S)-amino-(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]phenol?
The canonical SMILES for 3-[5-[(S)-amino-(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]phenol is Cc1ccc([C@H](N)c2nc(-c3cccc(O)c3)n[nH]2)cc1.
What is the InChIKey of 3-[5-[(S)-amino-(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]phenol?
The InChIKey is VGEFKHMSJDKHPR-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H16N4O/c1-10-5-7-11(8-6-10)14(17)16-18-15(19-20-16)12-3-2-4-13(21)9-12/h2-9,14,21H,17H2,1H3,(H,18,19,20)/t14-/m0/s1.
What are the key properties of 3-[5-[(S)-amino-(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]phenol?
3-[5-[(S)-amino-(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]phenol has a molecular weight of 280.33 g/mol, XLogP of 2.53, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(S)-amino-(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]phenol is sourced from PubChem (CID 97287874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).