6-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-4-methoxy-1,4-dihydropyrimidine

C14H12ClF2N5O — CID 126749048

IUPAC6-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-4-methoxy-1,4-dihydropyrimidine
SMILESCOC1C=C(c2cc(Cl)ccc2-n2cc(C(F)F)nn2)NC=N1
InChIInChI=1S/C14H12ClF2N5O/c1-23-13-5-10(18-7-19-13)9-4-8(15)2-3-12(9)22-6-11(14(16)17)20-21-22/h2-7,13-14H,1H3,(H,18,19)
InChIKeyYWUAZOQVOWAHNH-UHFFFAOYSA-N
MW339.73 g/mol
LogP2.80
Rot. Bonds4

About 6-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-4-methoxy-1,4-dihydropyrimidine

6-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-4-methoxy-1,4-dihydropyrimidine (PubChem CID 126749048) has the molecular formula C14H12ClF2N5O and a molecular weight of 339.73 g/mol. Its IUPAC name is 6-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-4-methoxy-1,4-dihydropyrimidine.

Molecular Properties

Compound Name6-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-4-methoxy-1,4-dihydropyrimidine
PubChem CID126749048
Molecular FormulaC14H12ClF2N5O
Molecular Weight339.73 g/mol
Exact Mass339.07
IUPAC Name6-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-4-methoxy-1,4-dihydropyrimidine
SMILESCOC1C=C(c2cc(Cl)ccc2-n2cc(C(F)F)nn2)NC=N1
InChIInChI=1S/C14H12ClF2N5O/c1-23-13-5-10(18-7-19-13)9-4-8(15)2-3-12(9)22-6-11(14(16)17)20-21-22/h2-7,13-14H,1H3,(H,18,19)
InChIKeyYWUAZOQVOWAHNH-UHFFFAOYSA-N
XLogP2.80
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.73
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(5-chloro-2-(4-(trifluoromethyl)triazol-1-yl)phenyl)-5-methoxy-1H-pyridin-2-one
CID 139489486
2-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-1H-pyrimidin-6-one
CID 118277478
1-(4-Chloro-2-methylphenyl)-4-(trifluoromethyl)triazole
CID 118286835
1-(4-Chloro-2-methylphenyl)-4-(difluoromethyl)triazole
CID 118286927
1-(4-Chloro-2-ethylphenyl)-4-(difluoromethyl)triazole
CID 123447480
6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-4-methoxy-3-methyl-4H-pyrimidine
CID 134333258
1-(4-Chloro-2-ethylphenyl)-4-(trifluoromethyl)triazole
CID 134535108
6-[5-Chloro-2-[4-(fluoromethyl)triazol-1-yl]phenyl]-4-methoxy-1,4-dihydropyrimidine
CID 135195528
6-{5-chloro-2-[4-(trifluoromethyl)-1H-1,2,3-triazol-1-yl]phenyl}pyrimidin-4-ol
CID 136947808
6-{5-Chloro-2-[4-(difluoromethyl)-1H-1,2,3-triazol-1-yl]phenyl}pyrimidin-4-ol
CID 136947812
6-(3-chloro-6-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)-2-fluorophenyl)pyrimidin-4-ol
CID 136947817
6-[3-chloro-2-fluoro-6-(4-methyl-1H-1,2,3-triazol-1-yl)phenyl]pyrimidin-4-ol
CID 136947824

Frequently Asked Questions

What is the IUPAC name of 6-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-4-methoxy-1,4-dihydropyrimidine?
The IUPAC name of 6-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-4-methoxy-1,4-dihydropyrimidine (CID 126749048) is 6-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-4-methoxy-1,4-dihydropyrimidine.
What is the SMILES notation for 6-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-4-methoxy-1,4-dihydropyrimidine?
The canonical SMILES for 6-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-4-methoxy-1,4-dihydropyrimidine is COC1C=C(c2cc(Cl)ccc2-n2cc(C(F)F)nn2)NC=N1.
What is the InChIKey of 6-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-4-methoxy-1,4-dihydropyrimidine?
The InChIKey is YWUAZOQVOWAHNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClF2N5O/c1-23-13-5-10(18-7-19-13)9-4-8(15)2-3-12(9)22-6-11(14(16)17)20-21-22/h2-7,13-14H,1H3,(H,18,19).
What are the key properties of 6-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-4-methoxy-1,4-dihydropyrimidine?
6-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-4-methoxy-1,4-dihydropyrimidine has a molecular weight of 339.73 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-4-methoxy-1,4-dihydropyrimidine is sourced from PubChem (CID 126749048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).