propan-2-yl (7S)-7-(furan-3-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C14H16N4O3 — CID 135915789

IUPACpropan-2-yl (7S)-7-(furan-3-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCC1=C(C(=O)OC(C)C)[C@H](c2ccoc2)n2ncnc2N1
InChIInChI=1S/C14H16N4O3/c1-8(2)21-13(19)11-9(3)17-14-15-7-16-18(14)12(11)10-4-5-20-6-10/h4-8,12H,1-3H3,(H,15,16,17)/t12-/m0/s1
InChIKeySJJQXWXECZMAGT-LBPRGKRZSA-N
MW288.31 g/mol
LogP2.11
Rot. Bonds3

About propan-2-yl (7S)-7-(furan-3-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

propan-2-yl (7S)-7-(furan-3-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135915789) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is propan-2-yl (7S)-7-(furan-3-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (7S)-7-(furan-3-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID135915789
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Namepropan-2-yl (7S)-7-(furan-3-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCC1=C(C(=O)OC(C)C)[C@H](c2ccoc2)n2ncnc2N1
InChIInChI=1S/C14H16N4O3/c1-8(2)21-13(19)11-9(3)17-14-15-7-16-18(14)12(11)10-4-5-20-6-10/h4-8,12H,1-3H3,(H,15,16,17)/t12-/m0/s1
InChIKeySJJQXWXECZMAGT-LBPRGKRZSA-N
XLogP2.11
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

propan-2-yl (7S)-5-methyl-7-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 733058
propan-2-yl 7-(4-butoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 5173234
propan-2-yl 5-methyl-7-(3-methylthiophen-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135805600
propan-2-yl (7S)-5-methyl-7-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 733032
propan-2-yl 5-methyl-7-naphthalen-1-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 3580682
propan-2-yl (7S)-7-(1H-indol-3-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 733075
propan-2-yl (7S)-7-(3-bromo-4,5-diethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135912829
methyl 5-methyl-7-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 5214992
N-(2,4-dimethylphenyl)-7-(furan-3-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135633269
propan-2-yl 7-[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135825435
propan-2-yl 7-(3-methoxy-4-phenylmethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135838725
propan-2-yl 7-[3-[(2-chlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135825873

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (7S)-7-(furan-3-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of propan-2-yl (7S)-7-(furan-3-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135915789) is propan-2-yl (7S)-7-(furan-3-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for propan-2-yl (7S)-7-(furan-3-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for propan-2-yl (7S)-7-(furan-3-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CC1=C(C(=O)OC(C)C)[C@H](c2ccoc2)n2ncnc2N1.
What is the InChIKey of propan-2-yl (7S)-7-(furan-3-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is SJJQXWXECZMAGT-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H16N4O3/c1-8(2)21-13(19)11-9(3)17-14-15-7-16-18(14)12(11)10-4-5-20-6-10/h4-8,12H,1-3H3,(H,15,16,17)/t12-/m0/s1.
What are the key properties of propan-2-yl (7S)-7-(furan-3-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
propan-2-yl (7S)-7-(furan-3-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 288.31 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (7S)-7-(furan-3-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135915789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).