6-fluoro-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine

C13H15FN4O2S — CID 103917923

IUPAC6-fluoro-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
SMILESCn1cnc(CNC2CCS(=O)(=O)c3ccc(F)cc32)n1
InChIInChI=1S/C13H15FN4O2S/c1-18-8-16-13(17-18)7-15-11-4-5-21(19,20)12-3-2-9(14)6-10(11)12/h2-3,6,8,11,15H,4-5,7H2,1H3
InChIKeyHSYWXAICCIOXOC-UHFFFAOYSA-N
MW310.35 g/mol
LogP0.96
Rot. Bonds3

About 6-fluoro-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine

6-fluoro-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 103917923) has the molecular formula C13H15FN4O2S and a molecular weight of 310.35 g/mol. Its IUPAC name is 6-fluoro-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound Name6-fluoro-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID103917923
Molecular FormulaC13H15FN4O2S
Molecular Weight310.35 g/mol
Exact Mass310.09
IUPAC Name6-fluoro-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
SMILESCn1cnc(CNC2CCS(=O)(=O)c3ccc(F)cc32)n1
InChIInChI=1S/C13H15FN4O2S/c1-18-8-16-13(17-18)7-15-11-4-5-21(19,20)12-3-2-9(14)6-10(11)12/h2-3,6,8,11,15H,4-5,7H2,1H3
InChIKeyHSYWXAICCIOXOC-UHFFFAOYSA-N
XLogP0.96
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of 6-fluoro-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine (CID 103917923) is 6-fluoro-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for 6-fluoro-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for 6-fluoro-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine is Cn1cnc(CNC2CCS(=O)(=O)c3ccc(F)cc32)n1.
What is the InChIKey of 6-fluoro-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is HSYWXAICCIOXOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN4O2S/c1-18-8-16-13(17-18)7-15-11-4-5-21(19,20)12-3-2-9(14)6-10(11)12/h2-3,6,8,11,15H,4-5,7H2,1H3.
What are the key properties of 6-fluoro-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine?
6-fluoro-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 310.35 g/mol, XLogP of 0.96, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 103917923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).