(2,6-dichlorophenyl)-[(5-ethoxy-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)sulfonyl]azanide

C13H9Cl2FN5O3S- — CID 86309622

IUPAC(2,6-dichlorophenyl)-[(5-ethoxy-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)sulfonyl]azanide
SMILESCCOc1nc(F)cc2nc(S(=O)(=O)[N-]c3c(Cl)cccc3Cl)nn12
InChIInChI=1S/C13H9Cl2FN5O3S/c1-2-24-13-17-9(16)6-10-18-12(19-21(10)13)25(22,23)20-11-7(14)4-3-5-8(11)15/h3-6H,2H2,1H3/q-1
InChIKeyQPSPVXHLAQRAQR-UHFFFAOYSA-N
MW405.22 g/mol
LogP3.36
Rot. Bonds5

About (2,6-dichlorophenyl)-[(5-ethoxy-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)sulfonyl]azanide

(2,6-dichlorophenyl)-[(5-ethoxy-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)sulfonyl]azanide (PubChem CID 86309622) has the molecular formula C13H9Cl2FN5O3S- and a molecular weight of 405.22 g/mol. Its IUPAC name is (2,6-dichlorophenyl)-[(5-ethoxy-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)sulfonyl]azanide.

Molecular Properties

Compound Name(2,6-dichlorophenyl)-[(5-ethoxy-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)sulfonyl]azanide
PubChem CID86309622
Molecular FormulaC13H9Cl2FN5O3S-
Molecular Weight405.22 g/mol
Exact Mass403.98
IUPAC Name(2,6-dichlorophenyl)-[(5-ethoxy-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)sulfonyl]azanide
SMILESCCOc1nc(F)cc2nc(S(=O)(=O)[N-]c3c(Cl)cccc3Cl)nn12
InChIInChI=1S/C13H9Cl2FN5O3S/c1-2-24-13-17-9(16)6-10-18-12(19-21(10)13)25(22,23)20-11-7(14)4-3-5-8(11)15/h3-6H,2H2,1H3/q-1
InChIKeyQPSPVXHLAQRAQR-UHFFFAOYSA-N
XLogP3.36
TPSA100.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.22
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2,6-dichlorophenyl)-[(5-ethoxy-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)sulfonyl]azanide?
The IUPAC name of (2,6-dichlorophenyl)-[(5-ethoxy-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)sulfonyl]azanide (CID 86309622) is (2,6-dichlorophenyl)-[(5-ethoxy-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)sulfonyl]azanide.
What is the SMILES notation for (2,6-dichlorophenyl)-[(5-ethoxy-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)sulfonyl]azanide?
The canonical SMILES for (2,6-dichlorophenyl)-[(5-ethoxy-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)sulfonyl]azanide is CCOc1nc(F)cc2nc(S(=O)(=O)[N-]c3c(Cl)cccc3Cl)nn12.
What is the InChIKey of (2,6-dichlorophenyl)-[(5-ethoxy-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)sulfonyl]azanide?
The InChIKey is QPSPVXHLAQRAQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2FN5O3S/c1-2-24-13-17-9(16)6-10-18-12(19-21(10)13)25(22,23)20-11-7(14)4-3-5-8(11)15/h3-6H,2H2,1H3/q-1.
What are the key properties of (2,6-dichlorophenyl)-[(5-ethoxy-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)sulfonyl]azanide?
(2,6-dichlorophenyl)-[(5-ethoxy-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)sulfonyl]azanide has a molecular weight of 405.22 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dichlorophenyl)-[(5-ethoxy-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)sulfonyl]azanide is sourced from PubChem (CID 86309622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).