benzyl 5-methyl-2-propylsulfanyl-7-pyridin-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C22H23N5O2S — CID 135693797

IUPACbenzyl 5-methyl-2-propylsulfanyl-7-pyridin-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCCSc1nc2n(n1)C(c1ccccn1)C(C(=O)OCc1ccccc1)=C(C)N2
InChIInChI=1S/C22H23N5O2S/c1-3-13-30-22-25-21-24-15(2)18(20(28)29-14-16-9-5-4-6-10-16)19(27(21)26-22)17-11-7-8-12-23-17/h4-12,19H,3,13-14H2,1-2H3,(H,24,25,26)
InChIKeyXVMZYNWHHNILHF-UHFFFAOYSA-N
MW421.53 g/mol
LogP4.21
Rot. Bonds7

About benzyl 5-methyl-2-propylsulfanyl-7-pyridin-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

benzyl 5-methyl-2-propylsulfanyl-7-pyridin-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135693797) has the molecular formula C22H23N5O2S and a molecular weight of 421.53 g/mol. Its IUPAC name is benzyl 5-methyl-2-propylsulfanyl-7-pyridin-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namebenzyl 5-methyl-2-propylsulfanyl-7-pyridin-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID135693797
Molecular FormulaC22H23N5O2S
Molecular Weight421.53 g/mol
Exact Mass421.16
IUPAC Namebenzyl 5-methyl-2-propylsulfanyl-7-pyridin-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCCSc1nc2n(n1)C(c1ccccn1)C(C(=O)OCc1ccccc1)=C(C)N2
InChIInChI=1S/C22H23N5O2S/c1-3-13-30-22-25-21-24-15(2)18(20(28)29-14-16-9-5-4-6-10-16)19(27(21)26-22)17-11-7-8-12-23-17/h4-12,19H,3,13-14H2,1-2H3,(H,24,25,26)
InChIKeyXVMZYNWHHNILHF-UHFFFAOYSA-N
XLogP4.21
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.53
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 5-methyl-7-(4-phenylmethoxyphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135806886
benzyl 7-(3-methoxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135807183
benzyl 7-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135807550
benzyl 2-ethylsulfanyl-5-methyl-7-(2-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135695612
benzyl 7-(2-ethoxyphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135695597
propan-2-yl 5-methyl-7-(4-phenylmethoxyphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135806897
butyl 5-methyl-7-[4-(2-phenylethoxy)phenyl]-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135693706
N-(2,3-dimethylphenyl)-5-methyl-2-propylsulfanyl-7-pyridin-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135660206
benzyl 2-butylsulfanyl-5-methyl-7-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135695058
benzyl 2-butylsulfanyl-7-(3-methoxy-4-propoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135694733
benzyl 7-(3-ethoxyphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135695542
benzyl 2-benzylsulfanyl-7-(4-hexoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135793167

Frequently Asked Questions

What is the IUPAC name of benzyl 5-methyl-2-propylsulfanyl-7-pyridin-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of benzyl 5-methyl-2-propylsulfanyl-7-pyridin-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135693797) is benzyl 5-methyl-2-propylsulfanyl-7-pyridin-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for benzyl 5-methyl-2-propylsulfanyl-7-pyridin-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for benzyl 5-methyl-2-propylsulfanyl-7-pyridin-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCCSc1nc2n(n1)C(c1ccccn1)C(C(=O)OCc1ccccc1)=C(C)N2.
What is the InChIKey of benzyl 5-methyl-2-propylsulfanyl-7-pyridin-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is XVMZYNWHHNILHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O2S/c1-3-13-30-22-25-21-24-15(2)18(20(28)29-14-16-9-5-4-6-10-16)19(27(21)26-22)17-11-7-8-12-23-17/h4-12,19H,3,13-14H2,1-2H3,(H,24,25,26).
What are the key properties of benzyl 5-methyl-2-propylsulfanyl-7-pyridin-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
benzyl 5-methyl-2-propylsulfanyl-7-pyridin-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 421.53 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-methyl-2-propylsulfanyl-7-pyridin-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135693797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).