(5R,7S)-5-(3-chloro-4-ethoxyphenyl)-7-[2-(difluoromethoxy)phenyl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine

C20H19ClF2N4O2 — CID 136667996

IUPAC(5R,7S)-5-(3-chloro-4-ethoxyphenyl)-7-[2-(difluoromethoxy)phenyl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCCOc1ccc([C@H]2C[C@@H](c3ccccc3OC(F)F)n3ncnc3N2)cc1Cl
InChIInChI=1S/C20H19ClF2N4O2/c1-2-28-18-8-7-12(9-14(18)21)15-10-16(27-20(26-15)24-11-25-27)13-5-3-4-6-17(13)29-19(22)23/h3-9,11,15-16,19H,2,10H2,1H3,(H,24,25,26)/t15-,16+/m1/s1
InChIKeyIHUYCCOTZFHFRJ-CVEARBPZSA-N
MW420.85 g/mol
LogP5.08
Rot. Bonds6

About (5R,7S)-5-(3-chloro-4-ethoxyphenyl)-7-[2-(difluoromethoxy)phenyl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine

(5R,7S)-5-(3-chloro-4-ethoxyphenyl)-7-[2-(difluoromethoxy)phenyl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 136667996) has the molecular formula C20H19ClF2N4O2 and a molecular weight of 420.85 g/mol. Its IUPAC name is (5R,7S)-5-(3-chloro-4-ethoxyphenyl)-7-[2-(difluoromethoxy)phenyl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name(5R,7S)-5-(3-chloro-4-ethoxyphenyl)-7-[2-(difluoromethoxy)phenyl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID136667996
Molecular FormulaC20H19ClF2N4O2
Molecular Weight420.85 g/mol
Exact Mass420.12
IUPAC Name(5R,7S)-5-(3-chloro-4-ethoxyphenyl)-7-[2-(difluoromethoxy)phenyl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCCOc1ccc([C@H]2C[C@@H](c3ccccc3OC(F)F)n3ncnc3N2)cc1Cl
InChIInChI=1S/C20H19ClF2N4O2/c1-2-28-18-8-7-12(9-14(18)21)15-10-16(27-20(26-15)24-11-25-27)13-5-3-4-6-17(13)29-19(22)23/h3-9,11,15-16,19H,2,10H2,1H3,(H,24,25,26)/t15-,16+/m1/s1
InChIKeyIHUYCCOTZFHFRJ-CVEARBPZSA-N
XLogP5.08
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.85
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(5R,7R)-5-(3-chloro-4-ethoxyphenyl)-7-[2-(difluoromethoxy)phenyl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136667998
(5R,7S)-5-(3-chloro-4-ethoxyphenyl)-7-(2-chlorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136667989
7-[2-(difluoromethoxy)phenyl]-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 4640189
(5R,7R)-7-(2-ethoxyphenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 931887
7-[2-(difluoromethoxy)phenyl]-5-(3-nitrophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 4175246
(5S,7R)-5-(3,4-dichlorophenyl)-7-(2-ethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 1293119
(5R,7R)-7-(2-methoxyphenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 938320
(5R,7S)-5-(2-chlorophenyl)-7-(2-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 937823
7-(2-chloro-6-fluorophenyl)-5-(4-ethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 4611611
5-(4-chlorophenyl)-7-[2-(difluoromethoxy)phenyl]-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 135656900
(5S,7S)-7-(2-methoxyphenyl)-5-(3-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 936531
(5R,7R)-5-(4-iodophenyl)-7-(2-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136667742

Frequently Asked Questions

What is the IUPAC name of (5R,7S)-5-(3-chloro-4-ethoxyphenyl)-7-[2-(difluoromethoxy)phenyl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of (5R,7S)-5-(3-chloro-4-ethoxyphenyl)-7-[2-(difluoromethoxy)phenyl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 136667996) is (5R,7S)-5-(3-chloro-4-ethoxyphenyl)-7-[2-(difluoromethoxy)phenyl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for (5R,7S)-5-(3-chloro-4-ethoxyphenyl)-7-[2-(difluoromethoxy)phenyl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for (5R,7S)-5-(3-chloro-4-ethoxyphenyl)-7-[2-(difluoromethoxy)phenyl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is CCOc1ccc([C@H]2C[C@@H](c3ccccc3OC(F)F)n3ncnc3N2)cc1Cl.
What is the InChIKey of (5R,7S)-5-(3-chloro-4-ethoxyphenyl)-7-[2-(difluoromethoxy)phenyl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is IHUYCCOTZFHFRJ-CVEARBPZSA-N. The full InChI is InChI=1S/C20H19ClF2N4O2/c1-2-28-18-8-7-12(9-14(18)21)15-10-16(27-20(26-15)24-11-25-27)13-5-3-4-6-17(13)29-19(22)23/h3-9,11,15-16,19H,2,10H2,1H3,(H,24,25,26)/t15-,16+/m1/s1.
What are the key properties of (5R,7S)-5-(3-chloro-4-ethoxyphenyl)-7-[2-(difluoromethoxy)phenyl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
(5R,7S)-5-(3-chloro-4-ethoxyphenyl)-7-[2-(difluoromethoxy)phenyl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 420.85 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7S)-5-(3-chloro-4-ethoxyphenyl)-7-[2-(difluoromethoxy)phenyl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 136667996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).