4-(3-methoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)-6-(trifluoromethyl)pyrimidine

C14H9F3N6O3 — CID 17253473

IUPAC4-(3-methoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)-6-(trifluoromethyl)pyrimidine
SMILESCOc1cccc(-c2cc(C(F)(F)F)nc(-n3cnc([N+](=O)[O-])n3)n2)c1
InChIInChI=1S/C14H9F3N6O3/c1-26-9-4-2-3-8(5-9)10-6-11(14(15,16)17)20-13(19-10)22-7-18-12(21-22)23(24)25/h2-7H,1H3
InChIKeyWXSBWXGPZWGCHF-UHFFFAOYSA-N
MW366.26 g/mol
LogP2.66
Rot. Bonds4

About 4-(3-methoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)-6-(trifluoromethyl)pyrimidine

4-(3-methoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)-6-(trifluoromethyl)pyrimidine (PubChem CID 17253473) has the molecular formula C14H9F3N6O3 and a molecular weight of 366.26 g/mol. Its IUPAC name is 4-(3-methoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)-6-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name4-(3-methoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)-6-(trifluoromethyl)pyrimidine
PubChem CID17253473
Molecular FormulaC14H9F3N6O3
Molecular Weight366.26 g/mol
Exact Mass366.07
IUPAC Name4-(3-methoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)-6-(trifluoromethyl)pyrimidine
SMILESCOc1cccc(-c2cc(C(F)(F)F)nc(-n3cnc([N+](=O)[O-])n3)n2)c1
InChIInChI=1S/C14H9F3N6O3/c1-26-9-4-2-3-8(5-9)10-6-11(14(15,16)17)20-13(19-10)22-7-18-12(21-22)23(24)25/h2-7H,1H3
InChIKeyWXSBWXGPZWGCHF-UHFFFAOYSA-N
XLogP2.66
TPSA108.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.26
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(3-methoxyphenyl)-2-(3-nitropyrazol-1-yl)-6-(trifluoromethyl)pyrimidine
CID 15994767
2-(3-methoxy-5-methyl-4-nitropyrazol-1-yl)-4-(3-methoxyphenyl)-6-(trifluoromethyl)pyrimidine
CID 15998096
4-(3-methoxyphenyl)-2-piperazin-1-yl-6-(trifluoromethyl)pyrimidine;dihydrochloride
CID 75530198
4-(3,4-dimethoxyphenyl)-2-(4-nitroimidazol-1-yl)-6-(trifluoromethyl)pyrimidine
CID 15993278
2-[4-ethyl-3,5-bis(4-methoxyphenyl)pyrazol-1-yl]-4-(3-methoxyphenyl)-6-(trifluoromethyl)pyrimidine
CID 17025723
methyl 5-amino-1-[4-(3-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-1,2,4-triazole-3-carboxylate
CID 17253474
4-(3-methoxyphenyl)-2-[4-methyl-3,5-bis(3-methylphenyl)pyrazol-1-yl]-6-(trifluoromethyl)pyrimidine
CID 17025036
2-(4-nitroimidazol-1-yl)-4-phenyl-6-(trifluoromethyl)pyrimidine
CID 3273711
N-[(4-fluorophenyl)methyl]-4-(3-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-amine
CID 15987740
2-[4-(3-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-5-(4-methylphenyl)-3-(trifluoromethyl)-4H-pyrazol-3-ol
CID 19582773
4-(furan-2-yl)-2-(3-nitropyrazol-1-yl)-6-(trifluoromethyl)pyrimidine
CID 4074995
4-(3-methoxyphenyl)-2-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136802817

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)-6-(trifluoromethyl)pyrimidine?
The IUPAC name of 4-(3-methoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)-6-(trifluoromethyl)pyrimidine (CID 17253473) is 4-(3-methoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)-6-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 4-(3-methoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)-6-(trifluoromethyl)pyrimidine?
The canonical SMILES for 4-(3-methoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)-6-(trifluoromethyl)pyrimidine is COc1cccc(-c2cc(C(F)(F)F)nc(-n3cnc([N+](=O)[O-])n3)n2)c1.
What is the InChIKey of 4-(3-methoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)-6-(trifluoromethyl)pyrimidine?
The InChIKey is WXSBWXGPZWGCHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3N6O3/c1-26-9-4-2-3-8(5-9)10-6-11(14(15,16)17)20-13(19-10)22-7-18-12(21-22)23(24)25/h2-7H,1H3.
What are the key properties of 4-(3-methoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)-6-(trifluoromethyl)pyrimidine?
4-(3-methoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)-6-(trifluoromethyl)pyrimidine has a molecular weight of 366.26 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)-6-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 17253473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).