prop-2-enyl 2-benzylsulfanyl-5-methyl-7-(3-methylthiophen-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C22H22N4O2S2 — CID 135793464

IUPACprop-2-enyl 2-benzylsulfanyl-5-methyl-7-(3-methylthiophen-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESC=CCOC(=O)C1=C(C)Nc2nc(SCc3ccccc3)nn2C1c1sccc1C
InChIInChI=1S/C22H22N4O2S2/c1-4-11-28-20(27)17-15(3)23-21-24-22(30-13-16-8-6-5-7-9-16)25-26(21)18(17)19-14(2)10-12-29-19/h4-10,12,18H,1,11,13H2,2-3H3,(H,23,24,25)
InChIKeySHLSDGYCCOLQCI-UHFFFAOYSA-N
MW438.58 g/mol
LogP4.96
Rot. Bonds7

About prop-2-enyl 2-benzylsulfanyl-5-methyl-7-(3-methylthiophen-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

prop-2-enyl 2-benzylsulfanyl-5-methyl-7-(3-methylthiophen-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135793464) has the molecular formula C22H22N4O2S2 and a molecular weight of 438.58 g/mol. Its IUPAC name is prop-2-enyl 2-benzylsulfanyl-5-methyl-7-(3-methylthiophen-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 2-benzylsulfanyl-5-methyl-7-(3-methylthiophen-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID135793464
Molecular FormulaC22H22N4O2S2
Molecular Weight438.58 g/mol
Exact Mass438.12
IUPAC Nameprop-2-enyl 2-benzylsulfanyl-5-methyl-7-(3-methylthiophen-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESC=CCOC(=O)C1=C(C)Nc2nc(SCc3ccccc3)nn2C1c1sccc1C
InChIInChI=1S/C22H22N4O2S2/c1-4-11-28-20(27)17-15(3)23-21-24-22(30-13-16-8-6-5-7-9-16)25-26(21)18(17)19-14(2)10-12-29-19/h4-10,12,18H,1,11,13H2,2-3H3,(H,23,24,25)
InChIKeySHLSDGYCCOLQCI-UHFFFAOYSA-N
XLogP4.96
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.58
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

prop-2-enyl 2-benzylsulfanyl-7-(4-butoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135792936
2-benzylsulfanyl-N-(2-methoxyphenyl)-5-methyl-7-(3-methylthiophen-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135793530
ethyl 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-(3-methylthiophen-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135663753
prop-2-enyl 2-ethylsulfanyl-5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135695989
propan-2-yl 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-(3-methylthiophen-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135663755
prop-2-enyl 2-methyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 17198014
prop-2-enyl 7-(2-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135662961
prop-2-enyl 2-ethylsulfanyl-5-methyl-7-(2-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135695812
1-[2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-(3-methylthiophen-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 135663751
ethyl 2-benzylsulfanyl-7-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135827370
ethyl 2-benzylsulfanyl-7-(3,5-difluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 4887247
ethyl (7R)-2-benzylsulfanyl-7-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 136824362

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-benzylsulfanyl-5-methyl-7-(3-methylthiophen-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of prop-2-enyl 2-benzylsulfanyl-5-methyl-7-(3-methylthiophen-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135793464) is prop-2-enyl 2-benzylsulfanyl-5-methyl-7-(3-methylthiophen-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for prop-2-enyl 2-benzylsulfanyl-5-methyl-7-(3-methylthiophen-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for prop-2-enyl 2-benzylsulfanyl-5-methyl-7-(3-methylthiophen-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is C=CCOC(=O)C1=C(C)Nc2nc(SCc3ccccc3)nn2C1c1sccc1C.
What is the InChIKey of prop-2-enyl 2-benzylsulfanyl-5-methyl-7-(3-methylthiophen-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is SHLSDGYCCOLQCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2S2/c1-4-11-28-20(27)17-15(3)23-21-24-22(30-13-16-8-6-5-7-9-16)25-26(21)18(17)19-14(2)10-12-29-19/h4-10,12,18H,1,11,13H2,2-3H3,(H,23,24,25).
What are the key properties of prop-2-enyl 2-benzylsulfanyl-5-methyl-7-(3-methylthiophen-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
prop-2-enyl 2-benzylsulfanyl-5-methyl-7-(3-methylthiophen-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 438.58 g/mol, XLogP of 4.96, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-benzylsulfanyl-5-methyl-7-(3-methylthiophen-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135793464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).