ethyl (7S)-7-[5-chloro-2-(difluoromethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C16H15ClF2N4O3 — CID 136842847

IUPACethyl (7S)-7-[5-chloro-2-(difluoromethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2ncnn2[C@H]1c1cc(Cl)ccc1OC(F)F
InChIInChI=1S/C16H15ClF2N4O3/c1-3-25-14(24)12-8(2)22-16-20-7-21-23(16)13(12)10-6-9(17)4-5-11(10)26-15(18)19/h4-7,13,15H,3H2,1-2H3,(H,20,21,22)/t13-/m0/s1
InChIKeyNUIUYNFXRYFCEC-ZDUSSCGKSA-N
MW384.77 g/mol
LogP3.38
Rot. Bonds5

About ethyl (7S)-7-[5-chloro-2-(difluoromethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

ethyl (7S)-7-[5-chloro-2-(difluoromethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 136842847) has the molecular formula C16H15ClF2N4O3 and a molecular weight of 384.77 g/mol. Its IUPAC name is ethyl (7S)-7-[5-chloro-2-(difluoromethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (7S)-7-[5-chloro-2-(difluoromethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID136842847
Molecular FormulaC16H15ClF2N4O3
Molecular Weight384.77 g/mol
Exact Mass384.08
IUPAC Nameethyl (7S)-7-[5-chloro-2-(difluoromethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2ncnn2[C@H]1c1cc(Cl)ccc1OC(F)F
InChIInChI=1S/C16H15ClF2N4O3/c1-3-25-14(24)12-8(2)22-16-20-7-21-23(16)13(12)10-6-9(17)4-5-11(10)26-15(18)19/h4-7,13,15H,3H2,1-2H3,(H,20,21,22)/t13-/m0/s1
InChIKeyNUIUYNFXRYFCEC-ZDUSSCGKSA-N
XLogP3.38
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.77
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

7-[5-chloro-2-(difluoromethoxy)phenyl]-N-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135482452
7-[5-chloro-2-(difluoromethoxy)phenyl]-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135656880
benzyl (7S)-7-[5-bromo-2-(difluoromethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 136674586
ethyl 7-[2-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135825978
ethyl (7S)-7-[5-bromo-2-(difluoromethoxy)phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136672344
ethyl 7-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 2791008
ethyl (7R)-7-(2,4-dichlorophenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 137085147
ethyl (7R)-5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 693432
butyl 7-(5-bromo-2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135805712
ethyl 7-(4-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 2790853
propyl 7-(3-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135827433
ethyl (7R)-7-(2,4-dichlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 1188675

Frequently Asked Questions

What is the IUPAC name of ethyl (7S)-7-[5-chloro-2-(difluoromethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (7S)-7-[5-chloro-2-(difluoromethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 136842847) is ethyl (7S)-7-[5-chloro-2-(difluoromethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (7S)-7-[5-chloro-2-(difluoromethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (7S)-7-[5-chloro-2-(difluoromethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)Nc2ncnn2[C@H]1c1cc(Cl)ccc1OC(F)F.
What is the InChIKey of ethyl (7S)-7-[5-chloro-2-(difluoromethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is NUIUYNFXRYFCEC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H15ClF2N4O3/c1-3-25-14(24)12-8(2)22-16-20-7-21-23(16)13(12)10-6-9(17)4-5-11(10)26-15(18)19/h4-7,13,15H,3H2,1-2H3,(H,20,21,22)/t13-/m0/s1.
What are the key properties of ethyl (7S)-7-[5-chloro-2-(difluoromethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
ethyl (7S)-7-[5-chloro-2-(difluoromethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 384.77 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (7S)-7-[5-chloro-2-(difluoromethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 136842847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).