2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-(trifluoromethyl)quinoxaline-6,7-dicarbonitrile

C14H5F3N6S2 — CID 142006609

IUPAC2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-(trifluoromethyl)quinoxaline-6,7-dicarbonitrile
SMILESCc1nnc(Sc2nc3cc(C#N)c(C#N)cc3nc2C(F)(F)F)s1
InChIInChI=1S/C14H5F3N6S2/c1-6-22-23-13(24-6)25-12-11(14(15,16)17)20-9-2-7(4-18)8(5-19)3-10(9)21-12/h2-3H,1H3
InChIKeyQQHDTDYWXDWQFN-UHFFFAOYSA-N
MW378.36 g/mol
LogP3.70
Rot. Bonds2

About 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-(trifluoromethyl)quinoxaline-6,7-dicarbonitrile

2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-(trifluoromethyl)quinoxaline-6,7-dicarbonitrile (PubChem CID 142006609) has the molecular formula C14H5F3N6S2 and a molecular weight of 378.36 g/mol. Its IUPAC name is 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-(trifluoromethyl)quinoxaline-6,7-dicarbonitrile.

Molecular Properties

Compound Name2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-(trifluoromethyl)quinoxaline-6,7-dicarbonitrile
PubChem CID142006609
Molecular FormulaC14H5F3N6S2
Molecular Weight378.36 g/mol
Exact Mass378.00
IUPAC Name2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-(trifluoromethyl)quinoxaline-6,7-dicarbonitrile
SMILESCc1nnc(Sc2nc3cc(C#N)c(C#N)cc3nc2C(F)(F)F)s1
InChIInChI=1S/C14H5F3N6S2/c1-6-22-23-13(24-6)25-12-11(14(15,16)17)20-9-2-7(4-18)8(5-19)3-10(9)21-12/h2-3H,1H3
InChIKeyQQHDTDYWXDWQFN-UHFFFAOYSA-N
XLogP3.70
TPSA99.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.36
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-(trifluoromethyl)quinoxaline-6,7-dicarbonitrile?
The IUPAC name of 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-(trifluoromethyl)quinoxaline-6,7-dicarbonitrile (CID 142006609) is 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-(trifluoromethyl)quinoxaline-6,7-dicarbonitrile.
What is the SMILES notation for 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-(trifluoromethyl)quinoxaline-6,7-dicarbonitrile?
The canonical SMILES for 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-(trifluoromethyl)quinoxaline-6,7-dicarbonitrile is Cc1nnc(Sc2nc3cc(C#N)c(C#N)cc3nc2C(F)(F)F)s1.
What is the InChIKey of 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-(trifluoromethyl)quinoxaline-6,7-dicarbonitrile?
The InChIKey is QQHDTDYWXDWQFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H5F3N6S2/c1-6-22-23-13(24-6)25-12-11(14(15,16)17)20-9-2-7(4-18)8(5-19)3-10(9)21-12/h2-3H,1H3.
What are the key properties of 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-(trifluoromethyl)quinoxaline-6,7-dicarbonitrile?
2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-(trifluoromethyl)quinoxaline-6,7-dicarbonitrile has a molecular weight of 378.36 g/mol, XLogP of 3.70, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-(trifluoromethyl)quinoxaline-6,7-dicarbonitrile is sourced from PubChem (CID 142006609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).