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

C13H15ClN4OS — CID 53193636

IUPAC(5-chlorothiophen-2-yl)-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone
SMILESCC(C)c1nnc2n1CCN(C(=O)c1ccc(Cl)s1)C2
InChIInChI=1S/C13H15ClN4OS/c1-8(2)12-16-15-11-7-17(5-6-18(11)12)13(19)9-3-4-10(14)20-9/h3-4,8H,5-7H2,1-2H3
InChIKeyDSIKBXOUYMKKEP-UHFFFAOYSA-N
MW310.81 g/mol
LogP2.77
Rot. Bonds2

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

(5-chlorothiophen-2-yl)-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone (PubChem CID 53193636) has the molecular formula C13H15ClN4OS and a molecular weight of 310.81 g/mol. Its IUPAC name is (5-chlorothiophen-2-yl)-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone.

Molecular Properties

Compound Name(5-chlorothiophen-2-yl)-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone
PubChem CID53193636
Molecular FormulaC13H15ClN4OS
Molecular Weight310.81 g/mol
Exact Mass310.07
IUPAC Name(5-chlorothiophen-2-yl)-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone
SMILESCC(C)c1nnc2n1CCN(C(=O)c1ccc(Cl)s1)C2
InChIInChI=1S/C13H15ClN4OS/c1-8(2)12-16-15-11-7-17(5-6-18(11)12)13(19)9-3-4-10(14)20-9/h3-4,8H,5-7H2,1-2H3
InChIKeyDSIKBXOUYMKKEP-UHFFFAOYSA-N
XLogP2.77
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.81
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5-chlorothiophen-2-yl)-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone?
The IUPAC name of (5-chlorothiophen-2-yl)-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone (CID 53193636) is (5-chlorothiophen-2-yl)-(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 (5-chlorothiophen-2-yl)-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone?
The canonical SMILES for (5-chlorothiophen-2-yl)-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone is CC(C)c1nnc2n1CCN(C(=O)c1ccc(Cl)s1)C2.
What is the InChIKey of (5-chlorothiophen-2-yl)-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone?
The InChIKey is DSIKBXOUYMKKEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4OS/c1-8(2)12-16-15-11-7-17(5-6-18(11)12)13(19)9-3-4-10(14)20-9/h3-4,8H,5-7H2,1-2H3.
What are the key properties of (5-chlorothiophen-2-yl)-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone?
(5-chlorothiophen-2-yl)-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone has a molecular weight of 310.81 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chlorothiophen-2-yl)-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone is sourced from PubChem (CID 53193636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).