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

C14H13ClF3N7OS2 — CID 52727190

IUPAC5-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-N-(2-methoxyethyl)-1,3,4-thiadiazol-2-amine
SMILESCOCCNc1nnc(SCc2nnnn2-c2ccc(Cl)cc2C(F)(F)F)s1
InChIInChI=1S/C14H13ClF3N7OS2/c1-26-5-4-19-12-21-22-13(28-12)27-7-11-20-23-24-25(11)10-3-2-8(15)6-9(10)14(16,17)18/h2-3,6H,4-5,7H2,1H3,(H,19,21)
InChIKeyMFYWDNQALLFPMK-UHFFFAOYSA-N
MW451.89 g/mol
LogP3.54
Rot. Bonds8

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

5-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-N-(2-methoxyethyl)-1,3,4-thiadiazol-2-amine (PubChem CID 52727190) has the molecular formula C14H13ClF3N7OS2 and a molecular weight of 451.89 g/mol. Its IUPAC name is 5-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-N-(2-methoxyethyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-N-(2-methoxyethyl)-1,3,4-thiadiazol-2-amine
PubChem CID52727190
Molecular FormulaC14H13ClF3N7OS2
Molecular Weight451.89 g/mol
Exact Mass451.03
IUPAC Name5-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-N-(2-methoxyethyl)-1,3,4-thiadiazol-2-amine
SMILESCOCCNc1nnc(SCc2nnnn2-c2ccc(Cl)cc2C(F)(F)F)s1
InChIInChI=1S/C14H13ClF3N7OS2/c1-26-5-4-19-12-21-22-13(28-12)27-7-11-20-23-24-25(11)10-3-2-8(15)6-9(10)14(16,17)18/h2-3,6H,4-5,7H2,1H3,(H,19,21)
InChIKeyMFYWDNQALLFPMK-UHFFFAOYSA-N
XLogP3.54
TPSA90.64 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.89
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-N-(2-methoxyethyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-N-(2-methoxyethyl)-1,3,4-thiadiazol-2-amine (CID 52727190) is 5-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-N-(2-methoxyethyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-N-(2-methoxyethyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-N-(2-methoxyethyl)-1,3,4-thiadiazol-2-amine is COCCNc1nnc(SCc2nnnn2-c2ccc(Cl)cc2C(F)(F)F)s1.
What is the InChIKey of 5-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-N-(2-methoxyethyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is MFYWDNQALLFPMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClF3N7OS2/c1-26-5-4-19-12-21-22-13(28-12)27-7-11-20-23-24-25(11)10-3-2-8(15)6-9(10)14(16,17)18/h2-3,6H,4-5,7H2,1H3,(H,19,21).
What are the key properties of 5-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-N-(2-methoxyethyl)-1,3,4-thiadiazol-2-amine?
5-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-N-(2-methoxyethyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 451.89 g/mol, XLogP of 3.54, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-N-(2-methoxyethyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 52727190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).