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

C12H17N7OS — CID 116667006

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

[4-amino-2-(propan-2-ylamino)-1,3-thiazol-5-yl]-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone (PubChem CID 116667006) has the molecular formula C12H17N7OS and a molecular weight of 307.38 g/mol. Its IUPAC name is [4-amino-2-(propan-2-ylamino)-1,3-thiazol-5-yl]-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone.

Molecular Properties

• Compound Name: [4-amino-2-(propan-2-ylamino)-1,3-thiazol-5-yl]-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone
• PubChem CID: 116667006
• Molecular Formula: C12H17N7OS
• Molecular Weight: 307.38 g/mol
• Exact Mass: 307.12
• IUPAC Name: [4-amino-2-(propan-2-ylamino)-1,3-thiazol-5-yl]-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone
• SMILES: CC(C)Nc1nc(N)c(C(=O)N2CCn3cnnc3C2)s1
• InChI: InChI=1S/C12H17N7OS/c1-7(2)15-12-16-10(13)9(21-12)11(20)18-3-4-19-6-14-17-8(19)5-18/h6-7H,3-5,13H2,1-2H3,(H,15,16)
• InChIKey: URYVRNMETVRDJJ-UHFFFAOYSA-N
• XLogP: 0.79
• TPSA: 101.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	307.38
LogP ≤ 5	0.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [4-amino-2-(propan-2-ylamino)-1,3-thiazol-5-yl]-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone?

The IUPAC name of [4-amino-2-(propan-2-ylamino)-1,3-thiazol-5-yl]-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone (CID 116667006) is [4-amino-2-(propan-2-ylamino)-1,3-thiazol-5-yl]-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone.

What is the SMILES notation for [4-amino-2-(propan-2-ylamino)-1,3-thiazol-5-yl]-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone?

The canonical SMILES for [4-amino-2-(propan-2-ylamino)-1,3-thiazol-5-yl]-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone is CC(C)Nc1nc(N)c(C(=O)N2CCn3cnnc3C2)s1.

What is the InChIKey of [4-amino-2-(propan-2-ylamino)-1,3-thiazol-5-yl]-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone?

The InChIKey is URYVRNMETVRDJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N7OS/c1-7(2)15-12-16-10(13)9(21-12)11(20)18-3-4-19-6-14-17-8(19)5-18/h6-7H,3-5,13H2,1-2H3,(H,15,16).

What are the key properties of [4-amino-2-(propan-2-ylamino)-1,3-thiazol-5-yl]-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone?

[4-amino-2-(propan-2-ylamino)-1,3-thiazol-5-yl]-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone has a molecular weight of 307.38 g/mol, XLogP of 0.79, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-amino-2-(propan-2-ylamino)-1,3-thiazol-5-yl]-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone is sourced from PubChem (CID 116667006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).