4-[4-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]thiadiazole

C13H10F3N5S2 — CID 2739508

IUPAC4-[4-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]thiadiazole
SMILESCn1c(SCc2ccc(-c3csnn3)cc2)nnc1C(F)(F)F
InChIInChI=1S/C13H10F3N5S2/c1-21-11(13(14,15)16)18-19-12(21)22-6-8-2-4-9(5-3-8)10-7-23-20-17-10/h2-5,7H,6H2,1H3
InChIKeySADREGOTXPWRJE-UHFFFAOYSA-N
MW357.39 g/mol
LogP3.64
Rot. Bonds4

About 4-[4-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]thiadiazole

4-[4-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]thiadiazole (PubChem CID 2739508) has the molecular formula C13H10F3N5S2 and a molecular weight of 357.39 g/mol. Its IUPAC name is 4-[4-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]thiadiazole.

Molecular Properties

Compound Name4-[4-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]thiadiazole
PubChem CID2739508
Molecular FormulaC13H10F3N5S2
Molecular Weight357.39 g/mol
Exact Mass357.03
IUPAC Name4-[4-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]thiadiazole
SMILESCn1c(SCc2ccc(-c3csnn3)cc2)nnc1C(F)(F)F
InChIInChI=1S/C13H10F3N5S2/c1-21-11(13(14,15)16)18-19-12(21)22-6-8-2-4-9(5-3-8)10-7-23-20-17-10/h2-5,7H,6H2,1H3
InChIKeySADREGOTXPWRJE-UHFFFAOYSA-N
XLogP3.64
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]thiadiazole?
The IUPAC name of 4-[4-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]thiadiazole (CID 2739508) is 4-[4-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]thiadiazole.
What is the SMILES notation for 4-[4-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]thiadiazole?
The canonical SMILES for 4-[4-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]thiadiazole is Cn1c(SCc2ccc(-c3csnn3)cc2)nnc1C(F)(F)F.
What is the InChIKey of 4-[4-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]thiadiazole?
The InChIKey is SADREGOTXPWRJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3N5S2/c1-21-11(13(14,15)16)18-19-12(21)22-6-8-2-4-9(5-3-8)10-7-23-20-17-10/h2-5,7H,6H2,1H3.
What are the key properties of 4-[4-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]thiadiazole?
4-[4-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]thiadiazole has a molecular weight of 357.39 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]thiadiazole is sourced from PubChem (CID 2739508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).