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

C11H7ClF3N7S2 — CID 52727515

IUPAC5-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
SMILESNc1nnc(SCc2nnnn2-c2ccc(Cl)cc2C(F)(F)F)s1
InChIInChI=1S/C11H7ClF3N7S2/c12-5-1-2-7(6(3-5)11(13,14)15)22-8(17-20-21-22)4-23-10-19-18-9(16)24-10/h1-3H,4H2,(H2,16,18)
InChIKeyYQHKNTPOOXATKY-UHFFFAOYSA-N
MW393.81 g/mol
LogP3.06
Rot. Bonds4

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

5-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine (PubChem CID 52727515) has the molecular formula C11H7ClF3N7S2 and a molecular weight of 393.81 g/mol. Its IUPAC name is 5-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
PubChem CID52727515
Molecular FormulaC11H7ClF3N7S2
Molecular Weight393.81 g/mol
Exact Mass392.98
IUPAC Name5-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
SMILESNc1nnc(SCc2nnnn2-c2ccc(Cl)cc2C(F)(F)F)s1
InChIInChI=1S/C11H7ClF3N7S2/c12-5-1-2-7(6(3-5)11(13,14)15)22-8(17-20-21-22)4-23-10-19-18-9(16)24-10/h1-3H,4H2,(H2,16,18)
InChIKeyYQHKNTPOOXATKY-UHFFFAOYSA-N
XLogP3.06
TPSA95.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.81
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine (CID 52727515) is 5-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine is Nc1nnc(SCc2nnnn2-c2ccc(Cl)cc2C(F)(F)F)s1.
What is the InChIKey of 5-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is YQHKNTPOOXATKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClF3N7S2/c12-5-1-2-7(6(3-5)11(13,14)15)22-8(17-20-21-22)4-23-10-19-18-9(16)24-10/h1-3H,4H2,(H2,16,18).
What are the key properties of 5-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine?
5-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 393.81 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 52727515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).