5-[[1-[4-chloro-3-(difluoromethyl)phenyl]triazol-4-yl]methyl]pyrimidine

C14H10ClF2N5 — CID 174934349

IUPAC5-[[1-[4-chloro-3-(difluoromethyl)phenyl]triazol-4-yl]methyl]pyrimidine
SMILESFC(F)c1cc(-n2cc(Cc3cncnc3)nn2)ccc1Cl
InChIInChI=1S/C14H10ClF2N5/c15-13-2-1-11(4-12(13)14(16)17)22-7-10(20-21-22)3-9-5-18-8-19-6-9/h1-2,4-8,14H,3H2
InChIKeyDWDKKZYLADDEPD-UHFFFAOYSA-N
MW321.72 g/mol
LogP3.24
Rot. Bonds4

About 5-[[1-[4-chloro-3-(difluoromethyl)phenyl]triazol-4-yl]methyl]pyrimidine

5-[[1-[4-chloro-3-(difluoromethyl)phenyl]triazol-4-yl]methyl]pyrimidine (PubChem CID 174934349) has the molecular formula C14H10ClF2N5 and a molecular weight of 321.72 g/mol. Its IUPAC name is 5-[[1-[4-chloro-3-(difluoromethyl)phenyl]triazol-4-yl]methyl]pyrimidine.

Molecular Properties

Compound Name5-[[1-[4-chloro-3-(difluoromethyl)phenyl]triazol-4-yl]methyl]pyrimidine
PubChem CID174934349
Molecular FormulaC14H10ClF2N5
Molecular Weight321.72 g/mol
Exact Mass321.06
IUPAC Name5-[[1-[4-chloro-3-(difluoromethyl)phenyl]triazol-4-yl]methyl]pyrimidine
SMILESFC(F)c1cc(-n2cc(Cc3cncnc3)nn2)ccc1Cl
InChIInChI=1S/C14H10ClF2N5/c15-13-2-1-11(4-12(13)14(16)17)22-7-10(20-21-22)3-9-5-18-8-19-6-9/h1-2,4-8,14H,3H2
InChIKeyDWDKKZYLADDEPD-UHFFFAOYSA-N
XLogP3.24
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.72
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[1-[4-chloro-3-(difluoromethyl)phenyl]triazol-4-yl]methyl]pyrimidine?
The IUPAC name of 5-[[1-[4-chloro-3-(difluoromethyl)phenyl]triazol-4-yl]methyl]pyrimidine (CID 174934349) is 5-[[1-[4-chloro-3-(difluoromethyl)phenyl]triazol-4-yl]methyl]pyrimidine.
What is the SMILES notation for 5-[[1-[4-chloro-3-(difluoromethyl)phenyl]triazol-4-yl]methyl]pyrimidine?
The canonical SMILES for 5-[[1-[4-chloro-3-(difluoromethyl)phenyl]triazol-4-yl]methyl]pyrimidine is FC(F)c1cc(-n2cc(Cc3cncnc3)nn2)ccc1Cl.
What is the InChIKey of 5-[[1-[4-chloro-3-(difluoromethyl)phenyl]triazol-4-yl]methyl]pyrimidine?
The InChIKey is DWDKKZYLADDEPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClF2N5/c15-13-2-1-11(4-12(13)14(16)17)22-7-10(20-21-22)3-9-5-18-8-19-6-9/h1-2,4-8,14H,3H2.
What are the key properties of 5-[[1-[4-chloro-3-(difluoromethyl)phenyl]triazol-4-yl]methyl]pyrimidine?
5-[[1-[4-chloro-3-(difluoromethyl)phenyl]triazol-4-yl]methyl]pyrimidine has a molecular weight of 321.72 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-[4-chloro-3-(difluoromethyl)phenyl]triazol-4-yl]methyl]pyrimidine is sourced from PubChem (CID 174934349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).