2-chloro-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-1,3,4-thiadiazole

C9H5ClF3N3S2 — CID 80607482

IUPAC2-chloro-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-1,3,4-thiadiazole
SMILESFC(F)(F)c1ccc(SCc2nnc(Cl)s2)nc1
InChIInChI=1S/C9H5ClF3N3S2/c10-8-16-15-7(18-8)4-17-6-2-1-5(3-14-6)9(11,12)13/h1-3H,4H2
InChIKeyGENVYTVLNKNZGT-UHFFFAOYSA-N
MW311.74 g/mol
LogP3.90
Rot. Bonds3

About 2-chloro-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-1,3,4-thiadiazole

2-chloro-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-1,3,4-thiadiazole (PubChem CID 80607482) has the molecular formula C9H5ClF3N3S2 and a molecular weight of 311.74 g/mol. Its IUPAC name is 2-chloro-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-chloro-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-1,3,4-thiadiazole
PubChem CID80607482
Molecular FormulaC9H5ClF3N3S2
Molecular Weight311.74 g/mol
Exact Mass310.96
IUPAC Name2-chloro-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-1,3,4-thiadiazole
SMILESFC(F)(F)c1ccc(SCc2nnc(Cl)s2)nc1
InChIInChI=1S/C9H5ClF3N3S2/c10-8-16-15-7(18-8)4-17-6-2-1-5(3-14-6)9(11,12)13/h1-3H,4H2
InChIKeyGENVYTVLNKNZGT-UHFFFAOYSA-N
XLogP3.90
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.74
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-1,3,4-thiadiazole?
The IUPAC name of 2-chloro-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-1,3,4-thiadiazole (CID 80607482) is 2-chloro-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-chloro-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-1,3,4-thiadiazole?
The canonical SMILES for 2-chloro-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-1,3,4-thiadiazole is FC(F)(F)c1ccc(SCc2nnc(Cl)s2)nc1.
What is the InChIKey of 2-chloro-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-1,3,4-thiadiazole?
The InChIKey is GENVYTVLNKNZGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClF3N3S2/c10-8-16-15-7(18-8)4-17-6-2-1-5(3-14-6)9(11,12)13/h1-3H,4H2.
What are the key properties of 2-chloro-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-1,3,4-thiadiazole?
2-chloro-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-1,3,4-thiadiazole has a molecular weight of 311.74 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-1,3,4-thiadiazole is sourced from PubChem (CID 80607482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).