5-chloro-2-[(1S)-1-[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]ethoxy]pyrimidine

C15H11Cl2F2N5O2 — CID 130302188

IUPAC5-chloro-2-[(1S)-1-[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]ethoxy]pyrimidine
SMILESC[C@H](Oc1ncc(Cl)cn1)c1cn(-c2ccc(Cl)c(OC(F)F)c2)nn1
InChIInChI=1S/C15H11Cl2F2N5O2/c1-8(25-15-20-5-9(16)6-21-15)12-7-24(23-22-12)10-2-3-11(17)13(4-10)26-14(18)19/h2-8,14H,1H3/t8-/m0/s1
InChIKeyWFWPOGDKKNYHRY-QMMMGPOBSA-N
MW402.19 g/mol
LogP4.11
Rot. Bonds6

About 5-chloro-2-[(1S)-1-[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]ethoxy]pyrimidine

5-chloro-2-[(1S)-1-[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]ethoxy]pyrimidine (PubChem CID 130302188) has the molecular formula C15H11Cl2F2N5O2 and a molecular weight of 402.19 g/mol. Its IUPAC name is 5-chloro-2-[(1S)-1-[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]ethoxy]pyrimidine.

Molecular Properties

Compound Name5-chloro-2-[(1S)-1-[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]ethoxy]pyrimidine
PubChem CID130302188
Molecular FormulaC15H11Cl2F2N5O2
Molecular Weight402.19 g/mol
Exact Mass401.03
IUPAC Name5-chloro-2-[(1S)-1-[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]ethoxy]pyrimidine
SMILESC[C@H](Oc1ncc(Cl)cn1)c1cn(-c2ccc(Cl)c(OC(F)F)c2)nn1
InChIInChI=1S/C15H11Cl2F2N5O2/c1-8(25-15-20-5-9(16)6-21-15)12-7-24(23-22-12)10-2-3-11(17)13(4-10)26-14(18)19/h2-8,14H,1H3/t8-/m0/s1
InChIKeyWFWPOGDKKNYHRY-QMMMGPOBSA-N
XLogP4.11
TPSA74.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.19
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(1S)-1-[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]ethoxy]pyrimidine?
The IUPAC name of 5-chloro-2-[(1S)-1-[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]ethoxy]pyrimidine (CID 130302188) is 5-chloro-2-[(1S)-1-[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]ethoxy]pyrimidine.
What is the SMILES notation for 5-chloro-2-[(1S)-1-[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]ethoxy]pyrimidine?
The canonical SMILES for 5-chloro-2-[(1S)-1-[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]ethoxy]pyrimidine is C[C@H](Oc1ncc(Cl)cn1)c1cn(-c2ccc(Cl)c(OC(F)F)c2)nn1.
What is the InChIKey of 5-chloro-2-[(1S)-1-[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]ethoxy]pyrimidine?
The InChIKey is WFWPOGDKKNYHRY-QMMMGPOBSA-N. The full InChI is InChI=1S/C15H11Cl2F2N5O2/c1-8(25-15-20-5-9(16)6-21-15)12-7-24(23-22-12)10-2-3-11(17)13(4-10)26-14(18)19/h2-8,14H,1H3/t8-/m0/s1.
What are the key properties of 5-chloro-2-[(1S)-1-[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]ethoxy]pyrimidine?
5-chloro-2-[(1S)-1-[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]ethoxy]pyrimidine has a molecular weight of 402.19 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(1S)-1-[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]ethoxy]pyrimidine is sourced from PubChem (CID 130302188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).