3-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine

C12H7ClF6N8S — CID 52727585

IUPAC3-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine
SMILESNn1c(SCc2nnnn2-c2ccc(Cl)cc2C(F)(F)F)nnc1C(F)(F)F
InChIInChI=1S/C12H7ClF6N8S/c13-5-1-2-7(6(3-5)11(14,15)16)27-8(21-24-25-27)4-28-10-23-22-9(26(10)20)12(17,18)19/h1-3H,4,20H2
InChIKeyBTRNODXWYITLJV-UHFFFAOYSA-N
MW444.75 g/mol
LogP2.95
Rot. Bonds4

About 3-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine

3-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine (PubChem CID 52727585) has the molecular formula C12H7ClF6N8S and a molecular weight of 444.75 g/mol. Its IUPAC name is 3-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine
PubChem CID52727585
Molecular FormulaC12H7ClF6N8S
Molecular Weight444.75 g/mol
Exact Mass444.01
IUPAC Name3-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine
SMILESNn1c(SCc2nnnn2-c2ccc(Cl)cc2C(F)(F)F)nnc1C(F)(F)F
InChIInChI=1S/C12H7ClF6N8S/c13-5-1-2-7(6(3-5)11(14,15)16)27-8(21-24-25-27)4-28-10-23-22-9(26(10)20)12(17,18)19/h1-3H,4,20H2
InChIKeyBTRNODXWYITLJV-UHFFFAOYSA-N
XLogP2.95
TPSA100.33 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.75
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine?
The IUPAC name of 3-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine (CID 52727585) is 3-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine is Nn1c(SCc2nnnn2-c2ccc(Cl)cc2C(F)(F)F)nnc1C(F)(F)F.
What is the InChIKey of 3-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine?
The InChIKey is BTRNODXWYITLJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClF6N8S/c13-5-1-2-7(6(3-5)11(14,15)16)27-8(21-24-25-27)4-28-10-23-22-9(26(10)20)12(17,18)19/h1-3H,4,20H2.
What are the key properties of 3-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine?
3-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine has a molecular weight of 444.75 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine is sourced from PubChem (CID 52727585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).