prop-2-enyl (7R)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

About prop-2-enyl (7R)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

prop-2-enyl (7R)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 136800729) has the molecular formula C22H20ClN5O2S and a molecular weight of 453.96 g/mol. Its IUPAC name is prop-2-enyl (7R)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name	prop-2-enyl (7R)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID	136800729
Molecular Formula	C22H20ClN5O2S
Molecular Weight	453.96 g/mol
Exact Mass	453.10
IUPAC Name	prop-2-enyl (7R)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILES	C=CCOC(=O)C1=C(C)Nc2nc(SCc3ccccc3Cl)nn2[C@@H]1c1ccncc1
InChI	InChI=1S/C22H20ClN5O2S/c1-3-12-30-20(29)18-14(2)25-21-26-22(31-13-16-6-4-5-7-17(16)23)27-28(21)19(18)15-8-10-24-11-9-15/h3-11,19H,1,12-13H2,2H3,(H,25,26,27)/t19-/m1/s1
InChIKey	MUTABQRNXDUXGI-LJQANCHMSA-N
XLogP	4.64
TPSA	81.93 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	7
Heavy Atoms	31
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.96
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (7R)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The IUPAC name of prop-2-enyl (7R)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 136800729) is prop-2-enyl (7R)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

What is the SMILES notation for prop-2-enyl (7R)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The canonical SMILES for prop-2-enyl (7R)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is C=CCOC(=O)C1=C(C)Nc2nc(SCc3ccccc3Cl)nn2[C@@H]1c1ccncc1.

What is the InChIKey of prop-2-enyl (7R)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The InChIKey is MUTABQRNXDUXGI-LJQANCHMSA-N. The full InChI is InChI=1S/C22H20ClN5O2S/c1-3-12-30-20(29)18-14(2)25-21-26-22(31-13-16-6-4-5-7-17(16)23)27-28(21)19(18)15-8-10-24-11-9-15/h3-11,19H,1,12-13H2,2H3,(H,25,26,27)/t19-/m1/s1.

What are the key properties of prop-2-enyl (7R)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

prop-2-enyl (7R)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 453.96 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (7R)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 136800729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).