6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-4-methoxy-3-methyl-4H-pyrimidine

C15H13ClF3N5O — CID 134333258

IUPAC6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-4-methoxy-3-methyl-4H-pyrimidine
SMILESCOC1C=C(c2cc(Cl)ccc2-n2cc(C(F)(F)F)nn2)N=CN1C
InChIInChI=1S/C15H13ClF3N5O/c1-23-8-20-11(6-14(23)25-2)10-5-9(16)3-4-12(10)24-7-13(21-22-24)15(17,18)19/h3-8,14H,1-2H3
InChIKeySXJRNUMSSARSOG-UHFFFAOYSA-N
MW371.75 g/mol
LogP3.23
Rot. Bonds3

About 6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-4-methoxy-3-methyl-4H-pyrimidine

6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-4-methoxy-3-methyl-4H-pyrimidine (PubChem CID 134333258) has the molecular formula C15H13ClF3N5O and a molecular weight of 371.75 g/mol. Its IUPAC name is 6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-4-methoxy-3-methyl-4H-pyrimidine.

Molecular Properties

Compound Name6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-4-methoxy-3-methyl-4H-pyrimidine
PubChem CID134333258
Molecular FormulaC15H13ClF3N5O
Molecular Weight371.75 g/mol
Exact Mass371.08
IUPAC Name6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-4-methoxy-3-methyl-4H-pyrimidine
SMILESCOC1C=C(c2cc(Cl)ccc2-n2cc(C(F)(F)F)nn2)N=CN1C
InChIInChI=1S/C15H13ClF3N5O/c1-23-8-20-11(6-14(23)25-2)10-5-9(16)3-4-12(10)24-7-13(21-22-24)15(17,18)19/h3-8,14H,1-2H3
InChIKeySXJRNUMSSARSOG-UHFFFAOYSA-N
XLogP3.23
TPSA55.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.75
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-4-methoxy-3-methyl-4H-pyrimidine?
The IUPAC name of 6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-4-methoxy-3-methyl-4H-pyrimidine (CID 134333258) is 6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-4-methoxy-3-methyl-4H-pyrimidine.
What is the SMILES notation for 6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-4-methoxy-3-methyl-4H-pyrimidine?
The canonical SMILES for 6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-4-methoxy-3-methyl-4H-pyrimidine is COC1C=C(c2cc(Cl)ccc2-n2cc(C(F)(F)F)nn2)N=CN1C.
What is the InChIKey of 6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-4-methoxy-3-methyl-4H-pyrimidine?
The InChIKey is SXJRNUMSSARSOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClF3N5O/c1-23-8-20-11(6-14(23)25-2)10-5-9(16)3-4-12(10)24-7-13(21-22-24)15(17,18)19/h3-8,14H,1-2H3.
What are the key properties of 6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-4-methoxy-3-methyl-4H-pyrimidine?
6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-4-methoxy-3-methyl-4H-pyrimidine has a molecular weight of 371.75 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-4-methoxy-3-methyl-4H-pyrimidine is sourced from PubChem (CID 134333258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).