4-[5-(aminomethyl)-1-[2-chloro-4-(trifluoromethyl)phenyl]triazol-4-yl]phenol

C16H12ClF3N4O — CID 44816755

IUPAC4-[5-(aminomethyl)-1-[2-chloro-4-(trifluoromethyl)phenyl]triazol-4-yl]phenol
SMILESNCc1c(-c2ccc(O)cc2)nnn1-c1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C16H12ClF3N4O/c17-12-7-10(16(18,19)20)3-6-13(12)24-14(8-21)15(22-23-24)9-1-4-11(25)5-2-9/h1-7,25H,8,21H2
InChIKeyBLSLBIJLYRQZJK-UHFFFAOYSA-N
MW368.75 g/mol
LogP3.77
Rot. Bonds3

About 4-[5-(aminomethyl)-1-[2-chloro-4-(trifluoromethyl)phenyl]triazol-4-yl]phenol

4-[5-(aminomethyl)-1-[2-chloro-4-(trifluoromethyl)phenyl]triazol-4-yl]phenol (PubChem CID 44816755) has the molecular formula C16H12ClF3N4O and a molecular weight of 368.75 g/mol. Its IUPAC name is 4-[5-(aminomethyl)-1-[2-chloro-4-(trifluoromethyl)phenyl]triazol-4-yl]phenol.

Molecular Properties

Compound Name4-[5-(aminomethyl)-1-[2-chloro-4-(trifluoromethyl)phenyl]triazol-4-yl]phenol
PubChem CID44816755
Molecular FormulaC16H12ClF3N4O
Molecular Weight368.75 g/mol
Exact Mass368.07
IUPAC Name4-[5-(aminomethyl)-1-[2-chloro-4-(trifluoromethyl)phenyl]triazol-4-yl]phenol
SMILESNCc1c(-c2ccc(O)cc2)nnn1-c1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C16H12ClF3N4O/c17-12-7-10(16(18,19)20)3-6-13(12)24-14(8-21)15(22-23-24)9-1-4-11(25)5-2-9/h1-7,25H,8,21H2
InChIKeyBLSLBIJLYRQZJK-UHFFFAOYSA-N
XLogP3.77
TPSA76.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.75
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(aminomethyl)-1-[2-chloro-4-(trifluoromethyl)phenyl]triazol-4-yl]phenol?
The IUPAC name of 4-[5-(aminomethyl)-1-[2-chloro-4-(trifluoromethyl)phenyl]triazol-4-yl]phenol (CID 44816755) is 4-[5-(aminomethyl)-1-[2-chloro-4-(trifluoromethyl)phenyl]triazol-4-yl]phenol.
What is the SMILES notation for 4-[5-(aminomethyl)-1-[2-chloro-4-(trifluoromethyl)phenyl]triazol-4-yl]phenol?
The canonical SMILES for 4-[5-(aminomethyl)-1-[2-chloro-4-(trifluoromethyl)phenyl]triazol-4-yl]phenol is NCc1c(-c2ccc(O)cc2)nnn1-c1ccc(C(F)(F)F)cc1Cl.
What is the InChIKey of 4-[5-(aminomethyl)-1-[2-chloro-4-(trifluoromethyl)phenyl]triazol-4-yl]phenol?
The InChIKey is BLSLBIJLYRQZJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF3N4O/c17-12-7-10(16(18,19)20)3-6-13(12)24-14(8-21)15(22-23-24)9-1-4-11(25)5-2-9/h1-7,25H,8,21H2.
What are the key properties of 4-[5-(aminomethyl)-1-[2-chloro-4-(trifluoromethyl)phenyl]triazol-4-yl]phenol?
4-[5-(aminomethyl)-1-[2-chloro-4-(trifluoromethyl)phenyl]triazol-4-yl]phenol has a molecular weight of 368.75 g/mol, XLogP of 3.77, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(aminomethyl)-1-[2-chloro-4-(trifluoromethyl)phenyl]triazol-4-yl]phenol is sourced from PubChem (CID 44816755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).