2-amino-5-[(1-cyclopropyl-5-phenylimidazol-2-yl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C18H17N7OS — CID 51127131

IUPAC2-amino-5-[(1-cyclopropyl-5-phenylimidazol-2-yl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESNc1nc2nc(CSc3ncc(-c4ccccc4)n3C3CC3)cc(=O)n2[nH]1
InChIInChI=1S/C18H17N7OS/c19-16-22-17-21-12(8-15(26)25(17)23-16)10-27-18-20-9-14(24(18)13-6-7-13)11-4-2-1-3-5-11/h1-5,8-9,13H,6-7,10H2,(H3,19,21,22,23)
InChIKeyGWHFWHHJHBCLHA-UHFFFAOYSA-N
MW379.45 g/mol
LogP2.49
Rot. Bonds5

About 2-amino-5-[(1-cyclopropyl-5-phenylimidazol-2-yl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

2-amino-5-[(1-cyclopropyl-5-phenylimidazol-2-yl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 51127131) has the molecular formula C18H17N7OS and a molecular weight of 379.45 g/mol. Its IUPAC name is 2-amino-5-[(1-cyclopropyl-5-phenylimidazol-2-yl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-amino-5-[(1-cyclopropyl-5-phenylimidazol-2-yl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID51127131
Molecular FormulaC18H17N7OS
Molecular Weight379.45 g/mol
Exact Mass379.12
IUPAC Name2-amino-5-[(1-cyclopropyl-5-phenylimidazol-2-yl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESNc1nc2nc(CSc3ncc(-c4ccccc4)n3C3CC3)cc(=O)n2[nH]1
InChIInChI=1S/C18H17N7OS/c19-16-22-17-21-12(8-15(26)25(17)23-16)10-27-18-20-9-14(24(18)13-6-7-13)11-4-2-1-3-5-11/h1-5,8-9,13H,6-7,10H2,(H3,19,21,22,23)
InChIKeyGWHFWHHJHBCLHA-UHFFFAOYSA-N
XLogP2.49
TPSA106.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.45
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[(1-cyclopropyl-5-phenylimidazol-2-yl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-amino-5-[(1-cyclopropyl-5-phenylimidazol-2-yl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 51127131) is 2-amino-5-[(1-cyclopropyl-5-phenylimidazol-2-yl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-amino-5-[(1-cyclopropyl-5-phenylimidazol-2-yl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-amino-5-[(1-cyclopropyl-5-phenylimidazol-2-yl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is Nc1nc2nc(CSc3ncc(-c4ccccc4)n3C3CC3)cc(=O)n2[nH]1.
What is the InChIKey of 2-amino-5-[(1-cyclopropyl-5-phenylimidazol-2-yl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is GWHFWHHJHBCLHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N7OS/c19-16-22-17-21-12(8-15(26)25(17)23-16)10-27-18-20-9-14(24(18)13-6-7-13)11-4-2-1-3-5-11/h1-5,8-9,13H,6-7,10H2,(H3,19,21,22,23).
What are the key properties of 2-amino-5-[(1-cyclopropyl-5-phenylimidazol-2-yl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
2-amino-5-[(1-cyclopropyl-5-phenylimidazol-2-yl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 379.45 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[(1-cyclopropyl-5-phenylimidazol-2-yl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 51127131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).