[(1R,2R)-2-(5-methylthiophen-2-yl)cyclopropyl]-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone

C17H22N4OS — CID 95332533

IUPAC[(1R,2R)-2-(5-methylthiophen-2-yl)cyclopropyl]-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone
SMILESCc1ccc([C@@H]2C[C@H]2C(=O)N2CCn3c(nnc3C(C)C)C2)s1
InChIInChI=1S/C17H22N4OS/c1-10(2)16-19-18-15-9-20(6-7-21(15)16)17(22)13-8-12(13)14-5-4-11(3)23-14/h4-5,10,12-13H,6-9H2,1-3H3/t12-,13-/m1/s1
InChIKeyQONMXCDUXICDNA-CHWSQXEVSA-N
MW330.46 g/mol
LogP2.92
Rot. Bonds3

About [(1R,2R)-2-(5-methylthiophen-2-yl)cyclopropyl]-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone

[(1R,2R)-2-(5-methylthiophen-2-yl)cyclopropyl]-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone (PubChem CID 95332533) has the molecular formula C17H22N4OS and a molecular weight of 330.46 g/mol. Its IUPAC name is [(1R,2R)-2-(5-methylthiophen-2-yl)cyclopropyl]-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone.

Molecular Properties

Compound Name[(1R,2R)-2-(5-methylthiophen-2-yl)cyclopropyl]-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone
PubChem CID95332533
Molecular FormulaC17H22N4OS
Molecular Weight330.46 g/mol
Exact Mass330.15
IUPAC Name[(1R,2R)-2-(5-methylthiophen-2-yl)cyclopropyl]-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone
SMILESCc1ccc([C@@H]2C[C@H]2C(=O)N2CCn3c(nnc3C(C)C)C2)s1
InChIInChI=1S/C17H22N4OS/c1-10(2)16-19-18-15-9-20(6-7-21(15)16)17(22)13-8-12(13)14-5-4-11(3)23-14/h4-5,10,12-13H,6-9H2,1-3H3/t12-,13-/m1/s1
InChIKeyQONMXCDUXICDNA-CHWSQXEVSA-N
XLogP2.92
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.46
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2-(5-methylthiophen-2-yl)cyclopropyl]-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone?
The IUPAC name of [(1R,2R)-2-(5-methylthiophen-2-yl)cyclopropyl]-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone (CID 95332533) is [(1R,2R)-2-(5-methylthiophen-2-yl)cyclopropyl]-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone.
What is the SMILES notation for [(1R,2R)-2-(5-methylthiophen-2-yl)cyclopropyl]-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone?
The canonical SMILES for [(1R,2R)-2-(5-methylthiophen-2-yl)cyclopropyl]-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone is Cc1ccc([C@@H]2C[C@H]2C(=O)N2CCn3c(nnc3C(C)C)C2)s1.
What is the InChIKey of [(1R,2R)-2-(5-methylthiophen-2-yl)cyclopropyl]-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone?
The InChIKey is QONMXCDUXICDNA-CHWSQXEVSA-N. The full InChI is InChI=1S/C17H22N4OS/c1-10(2)16-19-18-15-9-20(6-7-21(15)16)17(22)13-8-12(13)14-5-4-11(3)23-14/h4-5,10,12-13H,6-9H2,1-3H3/t12-,13-/m1/s1.
What are the key properties of [(1R,2R)-2-(5-methylthiophen-2-yl)cyclopropyl]-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone?
[(1R,2R)-2-(5-methylthiophen-2-yl)cyclopropyl]-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone has a molecular weight of 330.46 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-2-(5-methylthiophen-2-yl)cyclopropyl]-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone is sourced from PubChem (CID 95332533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).