3-[3-[(2-chloro-6-fluorophenyl)methylamino]-1H-1,2,4-triazol-5-yl]phenol

C15H12ClFN4O — CID 130429150

IUPAC3-[3-[(2-chloro-6-fluorophenyl)methylamino]-1H-1,2,4-triazol-5-yl]phenol
SMILESOc1cccc(-c2nc(NCc3c(F)cccc3Cl)n[nH]2)c1
InChIInChI=1S/C15H12ClFN4O/c16-12-5-2-6-13(17)11(12)8-18-15-19-14(20-21-15)9-3-1-4-10(22)7-9/h1-7,22H,8H2,(H2,18,19,20,21)
InChIKeyAAAVVDAKZZKRGS-UHFFFAOYSA-N
MW318.74 g/mol
LogP3.58
Rot. Bonds4

About 3-[3-[(2-chloro-6-fluorophenyl)methylamino]-1H-1,2,4-triazol-5-yl]phenol

3-[3-[(2-chloro-6-fluorophenyl)methylamino]-1H-1,2,4-triazol-5-yl]phenol (PubChem CID 130429150) has the molecular formula C15H12ClFN4O and a molecular weight of 318.74 g/mol. Its IUPAC name is 3-[3-[(2-chloro-6-fluorophenyl)methylamino]-1H-1,2,4-triazol-5-yl]phenol.

Molecular Properties

Compound Name3-[3-[(2-chloro-6-fluorophenyl)methylamino]-1H-1,2,4-triazol-5-yl]phenol
PubChem CID130429150
Molecular FormulaC15H12ClFN4O
Molecular Weight318.74 g/mol
Exact Mass318.07
IUPAC Name3-[3-[(2-chloro-6-fluorophenyl)methylamino]-1H-1,2,4-triazol-5-yl]phenol
SMILESOc1cccc(-c2nc(NCc3c(F)cccc3Cl)n[nH]2)c1
InChIInChI=1S/C15H12ClFN4O/c16-12-5-2-6-13(17)11(12)8-18-15-19-14(20-21-15)9-3-1-4-10(22)7-9/h1-7,22H,8H2,(H2,18,19,20,21)
InChIKeyAAAVVDAKZZKRGS-UHFFFAOYSA-N
XLogP3.58
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.74
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2-chloro-6-fluorophenyl)methyl]-5-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-amine
CID 130429244
4-chloro-2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]phenol
CID 155527131
3-(5-amino-4H-1,2,4-triazol-3-yl)phenol
CID 20114102
2-{3-[(E)-2-(2-chlorophenyl)ethenyl]-1H-1,2,4-triazol-5-yl}phenol
CID 5293994
2-(5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl)phenol
CID 918288
3-[5-(4-Chloro-3-trifluoromethyl-phenylamino)-4h[1,2,4]triazol-3-yl]-phenol
CID 59135264
5-[3-[(2-chloro-6-fluorophenyl)methylamino]-1H-1,2,4-triazol-5-yl]benzene-1,3-diol
CID 130429235
N-[(2-chloro-6-fluorophenyl)methyl]-5-(3,5-dimethoxyphenyl)-1H-1,2,4-triazol-3-amine
CID 130429236
[3-[3-[(2-chloro-6-fluorophenyl)methylamino]-1H-1,2,4-triazol-5-yl]phenyl] acetate
CID 130429241
N-[(2-chloro-6-fluorophenyl)methyl]-5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-amine
CID 130429247
4-[5-(2-Chloro-6-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]phenol
CID 135710761
2-[3-[(2-chloro-6-fluorophenyl)methylamino]-1H-1,2,4-triazol-5-yl]phenol
CID 137177817

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2-chloro-6-fluorophenyl)methylamino]-1H-1,2,4-triazol-5-yl]phenol?
The IUPAC name of 3-[3-[(2-chloro-6-fluorophenyl)methylamino]-1H-1,2,4-triazol-5-yl]phenol (CID 130429150) is 3-[3-[(2-chloro-6-fluorophenyl)methylamino]-1H-1,2,4-triazol-5-yl]phenol.
What is the SMILES notation for 3-[3-[(2-chloro-6-fluorophenyl)methylamino]-1H-1,2,4-triazol-5-yl]phenol?
The canonical SMILES for 3-[3-[(2-chloro-6-fluorophenyl)methylamino]-1H-1,2,4-triazol-5-yl]phenol is Oc1cccc(-c2nc(NCc3c(F)cccc3Cl)n[nH]2)c1.
What is the InChIKey of 3-[3-[(2-chloro-6-fluorophenyl)methylamino]-1H-1,2,4-triazol-5-yl]phenol?
The InChIKey is AAAVVDAKZZKRGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClFN4O/c16-12-5-2-6-13(17)11(12)8-18-15-19-14(20-21-15)9-3-1-4-10(22)7-9/h1-7,22H,8H2,(H2,18,19,20,21).
What are the key properties of 3-[3-[(2-chloro-6-fluorophenyl)methylamino]-1H-1,2,4-triazol-5-yl]phenol?
3-[3-[(2-chloro-6-fluorophenyl)methylamino]-1H-1,2,4-triazol-5-yl]phenol has a molecular weight of 318.74 g/mol, XLogP of 3.58, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2-chloro-6-fluorophenyl)methylamino]-1H-1,2,4-triazol-5-yl]phenol is sourced from PubChem (CID 130429150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).