2-[(R)-(2-chlorophenyl)-(1,2,4-triazol-4-ylamino)methyl]-6-fluorophenol

C15H12ClFN4O — CID 1394582

IUPAC2-[(R)-(2-chlorophenyl)-(1,2,4-triazol-4-ylamino)methyl]-6-fluorophenol
SMILESOc1c(F)cccc1[C@@H](Nn1cnnc1)c1ccccc1Cl
InChIInChI=1S/C15H12ClFN4O/c16-12-6-2-1-4-10(12)14(20-21-8-18-19-9-21)11-5-3-7-13(17)15(11)22/h1-9,14,20,22H/t14-/m0/s1
InChIKeyMEOVBYDCVJLTQT-AWEZNQCLSA-N
MW318.74 g/mol
LogP3.11
Rot. Bonds4

About 2-[(R)-(2-chlorophenyl)-(1,2,4-triazol-4-ylamino)methyl]-6-fluorophenol

2-[(R)-(2-chlorophenyl)-(1,2,4-triazol-4-ylamino)methyl]-6-fluorophenol (PubChem CID 1394582) has the molecular formula C15H12ClFN4O and a molecular weight of 318.74 g/mol. Its IUPAC name is 2-[(R)-(2-chlorophenyl)-(1,2,4-triazol-4-ylamino)methyl]-6-fluorophenol.

Molecular Properties

Compound Name2-[(R)-(2-chlorophenyl)-(1,2,4-triazol-4-ylamino)methyl]-6-fluorophenol
PubChem CID1394582
Molecular FormulaC15H12ClFN4O
Molecular Weight318.74 g/mol
Exact Mass318.07
IUPAC Name2-[(R)-(2-chlorophenyl)-(1,2,4-triazol-4-ylamino)methyl]-6-fluorophenol
SMILESOc1c(F)cccc1[C@@H](Nn1cnnc1)c1ccccc1Cl
InChIInChI=1S/C15H12ClFN4O/c16-12-6-2-1-4-10(12)14(20-21-8-18-19-9-21)11-5-3-7-13(17)15(11)22/h1-9,14,20,22H/t14-/m0/s1
InChIKeyMEOVBYDCVJLTQT-AWEZNQCLSA-N
XLogP3.11
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.74
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(R)-(2-chlorophenyl)-(1,2,4-triazol-4-ylamino)methyl]-6-fluorophenol?
The IUPAC name of 2-[(R)-(2-chlorophenyl)-(1,2,4-triazol-4-ylamino)methyl]-6-fluorophenol (CID 1394582) is 2-[(R)-(2-chlorophenyl)-(1,2,4-triazol-4-ylamino)methyl]-6-fluorophenol.
What is the SMILES notation for 2-[(R)-(2-chlorophenyl)-(1,2,4-triazol-4-ylamino)methyl]-6-fluorophenol?
The canonical SMILES for 2-[(R)-(2-chlorophenyl)-(1,2,4-triazol-4-ylamino)methyl]-6-fluorophenol is Oc1c(F)cccc1[C@@H](Nn1cnnc1)c1ccccc1Cl.
What is the InChIKey of 2-[(R)-(2-chlorophenyl)-(1,2,4-triazol-4-ylamino)methyl]-6-fluorophenol?
The InChIKey is MEOVBYDCVJLTQT-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H12ClFN4O/c16-12-6-2-1-4-10(12)14(20-21-8-18-19-9-21)11-5-3-7-13(17)15(11)22/h1-9,14,20,22H/t14-/m0/s1.
What are the key properties of 2-[(R)-(2-chlorophenyl)-(1,2,4-triazol-4-ylamino)methyl]-6-fluorophenol?
2-[(R)-(2-chlorophenyl)-(1,2,4-triazol-4-ylamino)methyl]-6-fluorophenol has a molecular weight of 318.74 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(R)-(2-chlorophenyl)-(1,2,4-triazol-4-ylamino)methyl]-6-fluorophenol is sourced from PubChem (CID 1394582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).