(R)-(2-cyclopropyl-6H-imidazo[5,1-b][1,3]thiazol-4-ium-3-yl)-(1-phenyltriazol-4-yl)methanol

C17H16N5OS+ — CID 172677841

IUPAC(R)-(2-cyclopropyl-6H-imidazo[5,1-b][1,3]thiazol-4-ium-3-yl)-(1-phenyltriazol-4-yl)methanol
SMILESO[C@@H](c1cn(-c2ccccc2)nn1)c1c(C2CC2)sc2c[nH]c[n+]12
InChIInChI=1S/C17H15N5OS/c23-16(13-9-22(20-19-13)12-4-2-1-3-5-12)15-17(11-6-7-11)24-14-8-18-10-21(14)15/h1-5,8-11,16,23H,6-7H2/p+1/t16-/m0/s1
InChIKeyUKUAOOUOSBGLGI-INIZCTEOSA-O
MW338.42 g/mol
LogP2.35
Rot. Bonds4

About (R)-(2-cyclopropyl-6H-imidazo[5,1-b][1,3]thiazol-4-ium-3-yl)-(1-phenyltriazol-4-yl)methanol

(R)-(2-cyclopropyl-6H-imidazo[5,1-b][1,3]thiazol-4-ium-3-yl)-(1-phenyltriazol-4-yl)methanol (PubChem CID 172677841) has the molecular formula C17H16N5OS+ and a molecular weight of 338.42 g/mol. Its IUPAC name is (R)-(2-cyclopropyl-6H-imidazo[5,1-b][1,3]thiazol-4-ium-3-yl)-(1-phenyltriazol-4-yl)methanol.

Molecular Properties

Compound Name(R)-(2-cyclopropyl-6H-imidazo[5,1-b][1,3]thiazol-4-ium-3-yl)-(1-phenyltriazol-4-yl)methanol
PubChem CID172677841
Molecular FormulaC17H16N5OS+
Molecular Weight338.42 g/mol
Exact Mass338.11
IUPAC Name(R)-(2-cyclopropyl-6H-imidazo[5,1-b][1,3]thiazol-4-ium-3-yl)-(1-phenyltriazol-4-yl)methanol
SMILESO[C@@H](c1cn(-c2ccccc2)nn1)c1c(C2CC2)sc2c[nH]c[n+]12
InChIInChI=1S/C17H15N5OS/c23-16(13-9-22(20-19-13)12-4-2-1-3-5-12)15-17(11-6-7-11)24-14-8-18-10-21(14)15/h1-5,8-11,16,23H,6-7H2/p+1/t16-/m0/s1
InChIKeyUKUAOOUOSBGLGI-INIZCTEOSA-O
XLogP2.35
TPSA70.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.42
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (R)-(2-cyclopropyl-6H-imidazo[5,1-b][1,3]thiazol-4-ium-3-yl)-(1-phenyltriazol-4-yl)methanol?
The IUPAC name of (R)-(2-cyclopropyl-6H-imidazo[5,1-b][1,3]thiazol-4-ium-3-yl)-(1-phenyltriazol-4-yl)methanol (CID 172677841) is (R)-(2-cyclopropyl-6H-imidazo[5,1-b][1,3]thiazol-4-ium-3-yl)-(1-phenyltriazol-4-yl)methanol.
What is the SMILES notation for (R)-(2-cyclopropyl-6H-imidazo[5,1-b][1,3]thiazol-4-ium-3-yl)-(1-phenyltriazol-4-yl)methanol?
The canonical SMILES for (R)-(2-cyclopropyl-6H-imidazo[5,1-b][1,3]thiazol-4-ium-3-yl)-(1-phenyltriazol-4-yl)methanol is O[C@@H](c1cn(-c2ccccc2)nn1)c1c(C2CC2)sc2c[nH]c[n+]12.
What is the InChIKey of (R)-(2-cyclopropyl-6H-imidazo[5,1-b][1,3]thiazol-4-ium-3-yl)-(1-phenyltriazol-4-yl)methanol?
The InChIKey is UKUAOOUOSBGLGI-INIZCTEOSA-O. The full InChI is InChI=1S/C17H15N5OS/c23-16(13-9-22(20-19-13)12-4-2-1-3-5-12)15-17(11-6-7-11)24-14-8-18-10-21(14)15/h1-5,8-11,16,23H,6-7H2/p+1/t16-/m0/s1.
What are the key properties of (R)-(2-cyclopropyl-6H-imidazo[5,1-b][1,3]thiazol-4-ium-3-yl)-(1-phenyltriazol-4-yl)methanol?
(R)-(2-cyclopropyl-6H-imidazo[5,1-b][1,3]thiazol-4-ium-3-yl)-(1-phenyltriazol-4-yl)methanol has a molecular weight of 338.42 g/mol, XLogP of 2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-(2-cyclopropyl-6H-imidazo[5,1-b][1,3]thiazol-4-ium-3-yl)-(1-phenyltriazol-4-yl)methanol is sourced from PubChem (CID 172677841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).