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

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Related Compounds

2-[(1S)-1-[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]ethoxy]pyrimidine
CID 130302325
2-chloro-N-(fluoromethyl)-5-[4-[(1R)-1-(5-methoxypyrimidin-2-yl)oxyethyl]triazol-1-yl]aniline
CID 130321522
2-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]-5-(difluoromethoxy)pyrimidine
CID 130309396
2-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]pyrimidin-5-ol
CID 130320947
(2S)-2-[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]butan-2-ol
CID 130320956
(1E,3Z)-1-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]-3-methylpenta-1,3-diene-1,4-diamine
CID 145351429
[1-[3-(difluoromethoxy)-4-methylphenyl]triazol-4-yl]methanol
CID 130302323
2-[[1-[3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]-5-methylpyrimidine
CID 130309646
2-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methoxy]-5-methylpyrimidine
CID 130309886
5-[1-[1-(4-chlorophenyl)triazol-4-yl]ethoxy]isoquinoline
CID 67473776
2-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methoxy]-4-(1-methoxyethyl)pyrimidine
CID 130302296
2-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-5-methylpyrimidine
CID 130302350

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).