5-cyclopropyl-2-[3-ethylsulfonyl-6-(1H-1,2,4-triazol-2-ium-2-yl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one

About 5-cyclopropyl-2-[3-ethylsulfonyl-6-(1H-1,2,4-triazol-2-ium-2-yl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one

5-cyclopropyl-2-[3-ethylsulfonyl-6-(1H-1,2,4-triazol-2-ium-2-yl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one (PubChem CID 140936436) has the molecular formula C20H19F3N7O3S+ and a molecular weight of 494.48 g/mol. Its IUPAC name is 5-cyclopropyl-2-[3-ethylsulfonyl-6-(1H-1,2,4-triazol-2-ium-2-yl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one.

Molecular Properties

Compound Name	5-cyclopropyl-2-[3-ethylsulfonyl-6-(1H-1,2,4-triazol-2-ium-2-yl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one
PubChem CID	140936436
Molecular Formula	C20H19F3N7O3S+
Molecular Weight	494.48 g/mol
Exact Mass	494.12
IUPAC Name	5-cyclopropyl-2-[3-ethylsulfonyl-6-(1H-1,2,4-triazol-2-ium-2-yl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one
SMILES	CCS(=O)(=O)c1ccc(-[n+]2cnc[nH]2)nc1-c1nc2cc(C(F)(F)F)n(C3CC3)c(=O)c2n1C
InChI	InChI=1S/C20H18F3N7O3S/c1-3-34(32,33)13-6-7-15(29-10-24-9-25-29)27-16(13)18-26-12-8-14(20(21,22)23)30(11-4-5-11)19(31)17(12)28(18)2/h6-11H,3-5H2,1-2H3/p+1
InChIKey	LKUFKZHUDGBXOI-UHFFFAOYSA-O
XLogP	1.94
TPSA	119.41 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	5
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.48
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-2-[3-ethylsulfonyl-6-(1H-1,2,4-triazol-2-ium-2-yl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one?

The IUPAC name of 5-cyclopropyl-2-[3-ethylsulfonyl-6-(1H-1,2,4-triazol-2-ium-2-yl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one (CID 140936436) is 5-cyclopropyl-2-[3-ethylsulfonyl-6-(1H-1,2,4-triazol-2-ium-2-yl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one.

What is the SMILES notation for 5-cyclopropyl-2-[3-ethylsulfonyl-6-(1H-1,2,4-triazol-2-ium-2-yl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one?

The canonical SMILES for 5-cyclopropyl-2-[3-ethylsulfonyl-6-(1H-1,2,4-triazol-2-ium-2-yl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one is CCS(=O)(=O)c1ccc(-[n+]2cnc[nH]2)nc1-c1nc2cc(C(F)(F)F)n(C3CC3)c(=O)c2n1C.

What is the InChIKey of 5-cyclopropyl-2-[3-ethylsulfonyl-6-(1H-1,2,4-triazol-2-ium-2-yl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one?

The InChIKey is LKUFKZHUDGBXOI-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H18F3N7O3S/c1-3-34(32,33)13-6-7-15(29-10-24-9-25-29)27-16(13)18-26-12-8-14(20(21,22)23)30(11-4-5-11)19(31)17(12)28(18)2/h6-11H,3-5H2,1-2H3/p+1.

What are the key properties of 5-cyclopropyl-2-[3-ethylsulfonyl-6-(1H-1,2,4-triazol-2-ium-2-yl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one?

5-cyclopropyl-2-[3-ethylsulfonyl-6-(1H-1,2,4-triazol-2-ium-2-yl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one has a molecular weight of 494.48 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyclopropyl-2-[3-ethylsulfonyl-6-(1H-1,2,4-triazol-2-ium-2-yl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one is sourced from PubChem (CID 140936436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).