2-[3-(3-methoxyphenyl)-1H-1,2,4-triazol-5-yl]-3-(trifluoromethyl)pyridine

C15H11F3N4O — CID 15957345

IUPAC2-[3-(3-methoxyphenyl)-1H-1,2,4-triazol-5-yl]-3-(trifluoromethyl)pyridine
SMILESCOc1cccc(-c2n[nH]c(-c3ncccc3C(F)(F)F)n2)c1
InChIInChI=1S/C15H11F3N4O/c1-23-10-5-2-4-9(8-10)13-20-14(22-21-13)12-11(15(16,17)18)6-3-7-19-12/h2-8H,1H3,(H,20,21,22)
InChIKeyIKJLYMUEMSBKMX-UHFFFAOYSA-N
MW320.27 g/mol
LogP3.56
Rot. Bonds3

About 2-[3-(3-methoxyphenyl)-1H-1,2,4-triazol-5-yl]-3-(trifluoromethyl)pyridine

2-[3-(3-methoxyphenyl)-1H-1,2,4-triazol-5-yl]-3-(trifluoromethyl)pyridine (PubChem CID 15957345) has the molecular formula C15H11F3N4O and a molecular weight of 320.27 g/mol. Its IUPAC name is 2-[3-(3-methoxyphenyl)-1H-1,2,4-triazol-5-yl]-3-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-[3-(3-methoxyphenyl)-1H-1,2,4-triazol-5-yl]-3-(trifluoromethyl)pyridine
PubChem CID15957345
Molecular FormulaC15H11F3N4O
Molecular Weight320.27 g/mol
Exact Mass320.09
IUPAC Name2-[3-(3-methoxyphenyl)-1H-1,2,4-triazol-5-yl]-3-(trifluoromethyl)pyridine
SMILESCOc1cccc(-c2n[nH]c(-c3ncccc3C(F)(F)F)n2)c1
InChIInChI=1S/C15H11F3N4O/c1-23-10-5-2-4-9(8-10)13-20-14(22-21-13)12-11(15(16,17)18)6-3-7-19-12/h2-8H,1H3,(H,20,21,22)
InChIKeyIKJLYMUEMSBKMX-UHFFFAOYSA-N
XLogP3.56
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.27
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(3-methoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 24948938
Lmtk3-IN-1
CID 138454301
3-[(3-Methoxyphenyl)methylsulfanyl]-5-pyridin-4-yl-1,2,4-triazol-4-amine
CID 936130
4-(3-methoxyphenyl)-2-(4-methyl-1H-pyrazol-1-yl)-6-(trifluoromethyl)pyrimidine
CID 16193783
2-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine
CID 661041
6-(1-methyl-1H-pyrazol-4-yl)-N-(4-(trifluoromethoxy)phenyl)pyrimidin-4-amine
CID 42635815
4-methoxy-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]aniline
CID 43839997
3-[5-(3-Trifluoromethoxy-phenyl)-1H-imidazol-2-yl]-pyridine
CID 44345801
6-(1H-pyrazol-4-yl)-N-(4-(trifluoromethoxy)phenyl)pyrimidin-4-amine
CID 49781215
N-propyl-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine
CID 57391268
3-methoxy-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]aniline
CID 86072888
CID 118719631
CID 118719631

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-methoxyphenyl)-1H-1,2,4-triazol-5-yl]-3-(trifluoromethyl)pyridine?
The IUPAC name of 2-[3-(3-methoxyphenyl)-1H-1,2,4-triazol-5-yl]-3-(trifluoromethyl)pyridine (CID 15957345) is 2-[3-(3-methoxyphenyl)-1H-1,2,4-triazol-5-yl]-3-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-[3-(3-methoxyphenyl)-1H-1,2,4-triazol-5-yl]-3-(trifluoromethyl)pyridine?
The canonical SMILES for 2-[3-(3-methoxyphenyl)-1H-1,2,4-triazol-5-yl]-3-(trifluoromethyl)pyridine is COc1cccc(-c2n[nH]c(-c3ncccc3C(F)(F)F)n2)c1.
What is the InChIKey of 2-[3-(3-methoxyphenyl)-1H-1,2,4-triazol-5-yl]-3-(trifluoromethyl)pyridine?
The InChIKey is IKJLYMUEMSBKMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N4O/c1-23-10-5-2-4-9(8-10)13-20-14(22-21-13)12-11(15(16,17)18)6-3-7-19-12/h2-8H,1H3,(H,20,21,22).
What are the key properties of 2-[3-(3-methoxyphenyl)-1H-1,2,4-triazol-5-yl]-3-(trifluoromethyl)pyridine?
2-[3-(3-methoxyphenyl)-1H-1,2,4-triazol-5-yl]-3-(trifluoromethyl)pyridine has a molecular weight of 320.27 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-methoxyphenyl)-1H-1,2,4-triazol-5-yl]-3-(trifluoromethyl)pyridine is sourced from PubChem (CID 15957345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).