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

C14H13ClF3N7S2 — CID 55988538

IUPAC5-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-N-propyl-1,3,4-thiadiazol-2-amine
SMILESCCCNc1nnc(SCc2nnnn2-c2ccc(Cl)cc2C(F)(F)F)s1
InChIInChI=1S/C14H13ClF3N7S2/c1-2-5-19-12-21-22-13(27-12)26-7-11-20-23-24-25(11)10-4-3-8(15)6-9(10)14(16,17)18/h3-4,6H,2,5,7H2,1H3,(H,19,21)
InChIKeyYCNMJCGMOUVUDG-UHFFFAOYSA-N
MW435.89 g/mol
LogP4.30
Rot. Bonds7

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

5-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-N-propyl-1,3,4-thiadiazol-2-amine (PubChem CID 55988538) has the molecular formula C14H13ClF3N7S2 and a molecular weight of 435.89 g/mol. Its IUPAC name is 5-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-N-propyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-N-propyl-1,3,4-thiadiazol-2-amine
PubChem CID55988538
Molecular FormulaC14H13ClF3N7S2
Molecular Weight435.89 g/mol
Exact Mass435.03
IUPAC Name5-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-N-propyl-1,3,4-thiadiazol-2-amine
SMILESCCCNc1nnc(SCc2nnnn2-c2ccc(Cl)cc2C(F)(F)F)s1
InChIInChI=1S/C14H13ClF3N7S2/c1-2-5-19-12-21-22-13(27-12)26-7-11-20-23-24-25(11)10-4-3-8(15)6-9(10)14(16,17)18/h3-4,6H,2,5,7H2,1H3,(H,19,21)
InChIKeyYCNMJCGMOUVUDG-UHFFFAOYSA-N
XLogP4.30
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.89
LogP ≤ 54.30
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]-N-propyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-N-propyl-1,3,4-thiadiazol-2-amine (CID 55988538) is 5-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-N-propyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-N-propyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-N-propyl-1,3,4-thiadiazol-2-amine is CCCNc1nnc(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-propyl-1,3,4-thiadiazol-2-amine?
The InChIKey is YCNMJCGMOUVUDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClF3N7S2/c1-2-5-19-12-21-22-13(27-12)26-7-11-20-23-24-25(11)10-4-3-8(15)6-9(10)14(16,17)18/h3-4,6H,2,5,7H2,1H3,(H,19,21).
What are the key properties of 5-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-N-propyl-1,3,4-thiadiazol-2-amine?
5-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-N-propyl-1,3,4-thiadiazol-2-amine has a molecular weight of 435.89 g/mol, XLogP of 4.30, 7 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]-N-propyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 55988538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).