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

C16H14ClF2N5O2 — CID 130309417

IUPAC2-[1-[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]ethoxy]-5-methylpyrimidine
SMILESCc1cnc(OC(C)c2cn(-c3ccc(Cl)c(OC(F)F)c3)nn2)nc1
InChIInChI=1S/C16H14ClF2N5O2/c1-9-6-20-16(21-7-9)25-10(2)13-8-24(23-22-13)11-3-4-12(17)14(5-11)26-15(18)19/h3-8,10,15H,1-2H3
InChIKeyQRBOGBACUMUXBQ-UHFFFAOYSA-N
MW381.77 g/mol
LogP3.76
Rot. Bonds6

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

2-[1-[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]ethoxy]-5-methylpyrimidine (PubChem CID 130309417) has the molecular formula C16H14ClF2N5O2 and a molecular weight of 381.77 g/mol. Its IUPAC name is 2-[1-[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]ethoxy]-5-methylpyrimidine.

Molecular Properties

Compound Name2-[1-[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]ethoxy]-5-methylpyrimidine
PubChem CID130309417
Molecular FormulaC16H14ClF2N5O2
Molecular Weight381.77 g/mol
Exact Mass381.08
IUPAC Name2-[1-[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]ethoxy]-5-methylpyrimidine
SMILESCc1cnc(OC(C)c2cn(-c3ccc(Cl)c(OC(F)F)c3)nn2)nc1
InChIInChI=1S/C16H14ClF2N5O2/c1-9-6-20-16(21-7-9)25-10(2)13-8-24(23-22-13)11-3-4-12(17)14(5-11)26-15(18)19/h3-8,10,15H,1-2H3
InChIKeyQRBOGBACUMUXBQ-UHFFFAOYSA-N
XLogP3.76
TPSA74.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.77
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[1-[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]ethoxy]-5-methylpyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]ethoxy]-5-methylpyrimidine?
The IUPAC name of 2-[1-[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]ethoxy]-5-methylpyrimidine (CID 130309417) is 2-[1-[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]ethoxy]-5-methylpyrimidine.
What is the SMILES notation for 2-[1-[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]ethoxy]-5-methylpyrimidine?
The canonical SMILES for 2-[1-[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]ethoxy]-5-methylpyrimidine is Cc1cnc(OC(C)c2cn(-c3ccc(Cl)c(OC(F)F)c3)nn2)nc1.
What is the InChIKey of 2-[1-[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]ethoxy]-5-methylpyrimidine?
The InChIKey is QRBOGBACUMUXBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF2N5O2/c1-9-6-20-16(21-7-9)25-10(2)13-8-24(23-22-13)11-3-4-12(17)14(5-11)26-15(18)19/h3-8,10,15H,1-2H3.
What are the key properties of 2-[1-[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]ethoxy]-5-methylpyrimidine?
2-[1-[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]ethoxy]-5-methylpyrimidine has a molecular weight of 381.77 g/mol, XLogP of 3.76, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]ethoxy]-5-methylpyrimidine is sourced from PubChem (CID 130309417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).