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

C16H16N4O — CID 97288602

IUPAC3-[5-[(1R)-1-amino-2-phenylethyl]-1H-1,2,4-triazol-3-yl]phenol
SMILESN[C@H](Cc1ccccc1)c1nc(-c2cccc(O)c2)n[nH]1
InChIInChI=1S/C16H16N4O/c17-14(9-11-5-2-1-3-6-11)16-18-15(19-20-16)12-7-4-8-13(21)10-12/h1-8,10,14,21H,9,17H2,(H,18,19,20)/t14-/m1/s1
InChIKeyIOHTVRNCKHTFNG-CQSZACIVSA-N
MW280.33 g/mol
LogP2.42
Rot. Bonds4

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

3-[5-[(1R)-1-amino-2-phenylethyl]-1H-1,2,4-triazol-3-yl]phenol (PubChem CID 97288602) has the molecular formula C16H16N4O and a molecular weight of 280.33 g/mol. Its IUPAC name is 3-[5-[(1R)-1-amino-2-phenylethyl]-1H-1,2,4-triazol-3-yl]phenol.

Molecular Properties

Compound Name3-[5-[(1R)-1-amino-2-phenylethyl]-1H-1,2,4-triazol-3-yl]phenol
PubChem CID97288602
Molecular FormulaC16H16N4O
Molecular Weight280.33 g/mol
Exact Mass280.13
IUPAC Name3-[5-[(1R)-1-amino-2-phenylethyl]-1H-1,2,4-triazol-3-yl]phenol
SMILESN[C@H](Cc1ccccc1)c1nc(-c2cccc(O)c2)n[nH]1
InChIInChI=1S/C16H16N4O/c17-14(9-11-5-2-1-3-6-11)16-18-15(19-20-16)12-7-4-8-13(21)10-12/h1-8,10,14,21H,9,17H2,(H,18,19,20)/t14-/m1/s1
InChIKeyIOHTVRNCKHTFNG-CQSZACIVSA-N
XLogP2.42
TPSA87.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(1R)-1-amino-2-phenylethyl]-1H-1,2,4-triazol-3-yl]phenol?
The IUPAC name of 3-[5-[(1R)-1-amino-2-phenylethyl]-1H-1,2,4-triazol-3-yl]phenol (CID 97288602) is 3-[5-[(1R)-1-amino-2-phenylethyl]-1H-1,2,4-triazol-3-yl]phenol.
What is the SMILES notation for 3-[5-[(1R)-1-amino-2-phenylethyl]-1H-1,2,4-triazol-3-yl]phenol?
The canonical SMILES for 3-[5-[(1R)-1-amino-2-phenylethyl]-1H-1,2,4-triazol-3-yl]phenol is N[C@H](Cc1ccccc1)c1nc(-c2cccc(O)c2)n[nH]1.
What is the InChIKey of 3-[5-[(1R)-1-amino-2-phenylethyl]-1H-1,2,4-triazol-3-yl]phenol?
The InChIKey is IOHTVRNCKHTFNG-CQSZACIVSA-N. The full InChI is InChI=1S/C16H16N4O/c17-14(9-11-5-2-1-3-6-11)16-18-15(19-20-16)12-7-4-8-13(21)10-12/h1-8,10,14,21H,9,17H2,(H,18,19,20)/t14-/m1/s1.
What are the key properties of 3-[5-[(1R)-1-amino-2-phenylethyl]-1H-1,2,4-triazol-3-yl]phenol?
3-[5-[(1R)-1-amino-2-phenylethyl]-1H-1,2,4-triazol-3-yl]phenol has a molecular weight of 280.33 g/mol, XLogP of 2.42, 4 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-phenylethyl]-1H-1,2,4-triazol-3-yl]phenol is sourced from PubChem (CID 97288602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).