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

C15H12ClFN4O — CID 137177817

IUPAC2-[3-[(2-chloro-6-fluorophenyl)methylamino]-1H-1,2,4-triazol-5-yl]phenol
SMILESOc1ccccc1-c1nc(NCc2c(F)cccc2Cl)n[nH]1
InChIInChI=1S/C15H12ClFN4O/c16-11-5-3-6-12(17)10(11)8-18-15-19-14(20-21-15)9-4-1-2-7-13(9)22/h1-7,22H,8H2,(H2,18,19,20,21)
InChIKeyUANHSOFJMQVWBT-UHFFFAOYSA-N
MW318.74 g/mol
LogP3.58
Rot. Bonds4

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

2-[3-[(2-chloro-6-fluorophenyl)methylamino]-1H-1,2,4-triazol-5-yl]phenol (PubChem CID 137177817) has the molecular formula C15H12ClFN4O and a molecular weight of 318.74 g/mol. Its IUPAC name is 2-[3-[(2-chloro-6-fluorophenyl)methylamino]-1H-1,2,4-triazol-5-yl]phenol.

Molecular Properties

Compound Name2-[3-[(2-chloro-6-fluorophenyl)methylamino]-1H-1,2,4-triazol-5-yl]phenol
PubChem CID137177817
Molecular FormulaC15H12ClFN4O
Molecular Weight318.74 g/mol
Exact Mass318.07
IUPAC Name2-[3-[(2-chloro-6-fluorophenyl)methylamino]-1H-1,2,4-triazol-5-yl]phenol
SMILESOc1ccccc1-c1nc(NCc2c(F)cccc2Cl)n[nH]1
InChIInChI=1S/C15H12ClFN4O/c16-11-5-3-6-12(17)10(11)8-18-15-19-14(20-21-15)9-4-1-2-7-13(9)22/h1-7,22H,8H2,(H2,18,19,20,21)
InChIKeyUANHSOFJMQVWBT-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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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-chloro-6-fluorophenyl)methylamino]-1H-1,2,4-triazol-5-yl]phenol?
The IUPAC name of 2-[3-[(2-chloro-6-fluorophenyl)methylamino]-1H-1,2,4-triazol-5-yl]phenol (CID 137177817) is 2-[3-[(2-chloro-6-fluorophenyl)methylamino]-1H-1,2,4-triazol-5-yl]phenol.
What is the SMILES notation for 2-[3-[(2-chloro-6-fluorophenyl)methylamino]-1H-1,2,4-triazol-5-yl]phenol?
The canonical SMILES for 2-[3-[(2-chloro-6-fluorophenyl)methylamino]-1H-1,2,4-triazol-5-yl]phenol is Oc1ccccc1-c1nc(NCc2c(F)cccc2Cl)n[nH]1.
What is the InChIKey of 2-[3-[(2-chloro-6-fluorophenyl)methylamino]-1H-1,2,4-triazol-5-yl]phenol?
The InChIKey is UANHSOFJMQVWBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClFN4O/c16-11-5-3-6-12(17)10(11)8-18-15-19-14(20-21-15)9-4-1-2-7-13(9)22/h1-7,22H,8H2,(H2,18,19,20,21).
What are the key properties of 2-[3-[(2-chloro-6-fluorophenyl)methylamino]-1H-1,2,4-triazol-5-yl]phenol?
2-[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 2-[3-[(2-chloro-6-fluorophenyl)methylamino]-1H-1,2,4-triazol-5-yl]phenol is sourced from PubChem (CID 137177817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).