(7S)-5-[4-chloro-2-(difluoromethoxy)phenyl]-7-(2,4-dimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine

C20H17ClF2N4O3 — CID 136736624

IUPAC(7S)-5-[4-chloro-2-(difluoromethoxy)phenyl]-7-(2,4-dimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCOc1ccc([C@@H]2C=C(c3ccc(Cl)cc3OC(F)F)Nc3ncnn32)c(OC)c1
InChIInChI=1S/C20H17ClF2N4O3/c1-28-12-4-6-14(17(8-12)29-2)16-9-15(26-20-24-10-25-27(16)20)13-5-3-11(21)7-18(13)30-19(22)23/h3-10,16,19H,1-2H3,(H,24,25,26)/t16-/m0/s1
InChIKeyWVEKZZLCEGSDOD-INIZCTEOSA-N
MW434.83 g/mol
LogP4.61
Rot. Bonds6

About (7S)-5-[4-chloro-2-(difluoromethoxy)phenyl]-7-(2,4-dimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine

(7S)-5-[4-chloro-2-(difluoromethoxy)phenyl]-7-(2,4-dimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 136736624) has the molecular formula C20H17ClF2N4O3 and a molecular weight of 434.83 g/mol. Its IUPAC name is (7S)-5-[4-chloro-2-(difluoromethoxy)phenyl]-7-(2,4-dimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name(7S)-5-[4-chloro-2-(difluoromethoxy)phenyl]-7-(2,4-dimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID136736624
Molecular FormulaC20H17ClF2N4O3
Molecular Weight434.83 g/mol
Exact Mass434.10
IUPAC Name(7S)-5-[4-chloro-2-(difluoromethoxy)phenyl]-7-(2,4-dimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCOc1ccc([C@@H]2C=C(c3ccc(Cl)cc3OC(F)F)Nc3ncnn32)c(OC)c1
InChIInChI=1S/C20H17ClF2N4O3/c1-28-12-4-6-14(17(8-12)29-2)16-9-15(26-20-24-10-25-27(16)20)13-5-3-11(21)7-18(13)30-19(22)23/h3-10,16,19H,1-2H3,(H,24,25,26)/t16-/m0/s1
InChIKeyWVEKZZLCEGSDOD-INIZCTEOSA-N
XLogP4.61
TPSA70.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.83
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(7R)-5-[4-chloro-2-(difluoromethoxy)phenyl]-7-(2,5-dimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 136752283
4-[(7S)-5-[4-chloro-2-(difluoromethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylaniline
CID 136755591
7-(2-chloro-6-fluorophenyl)-5-(2,4-dimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 3776124
7-(2,4-dichlorophenyl)-5-[2-(difluoromethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 4610909
7-(2,4-dimethoxyphenyl)-5-(3-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 5111382
(7S)-7-(2,4-dimethoxyphenyl)-5-(3,4-dimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 135726061
(7R)-7-[5-chloro-2-(difluoromethoxy)phenyl]-5-(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136736554
(7R)-5-(2,4-dimethoxyphenyl)-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 930913
(7S)-7-[4-(difluoromethoxy)phenyl]-5-(3-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136879910
7-[5-chloro-2-(difluoromethoxy)phenyl]-5-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 4172699
(7R)-7-[5-bromo-2-(difluoromethoxy)phenyl]-5-(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136736570
7-(2-methoxyphenyl)-5-(3-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 2950829

Frequently Asked Questions

What is the IUPAC name of (7S)-5-[4-chloro-2-(difluoromethoxy)phenyl]-7-(2,4-dimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of (7S)-5-[4-chloro-2-(difluoromethoxy)phenyl]-7-(2,4-dimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 136736624) is (7S)-5-[4-chloro-2-(difluoromethoxy)phenyl]-7-(2,4-dimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for (7S)-5-[4-chloro-2-(difluoromethoxy)phenyl]-7-(2,4-dimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for (7S)-5-[4-chloro-2-(difluoromethoxy)phenyl]-7-(2,4-dimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is COc1ccc([C@@H]2C=C(c3ccc(Cl)cc3OC(F)F)Nc3ncnn32)c(OC)c1.
What is the InChIKey of (7S)-5-[4-chloro-2-(difluoromethoxy)phenyl]-7-(2,4-dimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is WVEKZZLCEGSDOD-INIZCTEOSA-N. The full InChI is InChI=1S/C20H17ClF2N4O3/c1-28-12-4-6-14(17(8-12)29-2)16-9-15(26-20-24-10-25-27(16)20)13-5-3-11(21)7-18(13)30-19(22)23/h3-10,16,19H,1-2H3,(H,24,25,26)/t16-/m0/s1.
What are the key properties of (7S)-5-[4-chloro-2-(difluoromethoxy)phenyl]-7-(2,4-dimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
(7S)-5-[4-chloro-2-(difluoromethoxy)phenyl]-7-(2,4-dimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 434.83 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-5-[4-chloro-2-(difluoromethoxy)phenyl]-7-(2,4-dimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 136736624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).