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

C19H20ClF3N8S — CID 55988282

IUPAC1-[5-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]piperidine
SMILESFC(F)(F)c1cc(Cl)ccc1-n1nnnc1CSc1nnc(N2CCCCC2)n1C1CC1
InChIInChI=1S/C19H20ClF3N8S/c20-12-4-7-15(14(10-12)19(21,22)23)31-16(24-27-28-31)11-32-18-26-25-17(30(18)13-5-6-13)29-8-2-1-3-9-29/h4,7,10,13H,1-3,5-6,8-9,11H2
InChIKeyQIXMJYQOZRNNNU-UHFFFAOYSA-N
MW484.94 g/mol
LogP4.54
Rot. Bonds6

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

1-[5-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]piperidine (PubChem CID 55988282) has the molecular formula C19H20ClF3N8S and a molecular weight of 484.94 g/mol. Its IUPAC name is 1-[5-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]piperidine.

Molecular Properties

Compound Name1-[5-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]piperidine
PubChem CID55988282
Molecular FormulaC19H20ClF3N8S
Molecular Weight484.94 g/mol
Exact Mass484.12
IUPAC Name1-[5-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]piperidine
SMILESFC(F)(F)c1cc(Cl)ccc1-n1nnnc1CSc1nnc(N2CCCCC2)n1C1CC1
InChIInChI=1S/C19H20ClF3N8S/c20-12-4-7-15(14(10-12)19(21,22)23)31-16(24-27-28-31)11-32-18-26-25-17(30(18)13-5-6-13)29-8-2-1-3-9-29/h4,7,10,13H,1-3,5-6,8-9,11H2
InChIKeyQIXMJYQOZRNNNU-UHFFFAOYSA-N
XLogP4.54
TPSA77.55 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.94
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]piperidine?
The IUPAC name of 1-[5-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]piperidine (CID 55988282) is 1-[5-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]piperidine.
What is the SMILES notation for 1-[5-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]piperidine?
The canonical SMILES for 1-[5-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]piperidine is FC(F)(F)c1cc(Cl)ccc1-n1nnnc1CSc1nnc(N2CCCCC2)n1C1CC1.
What is the InChIKey of 1-[5-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]piperidine?
The InChIKey is QIXMJYQOZRNNNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClF3N8S/c20-12-4-7-15(14(10-12)19(21,22)23)31-16(24-27-28-31)11-32-18-26-25-17(30(18)13-5-6-13)29-8-2-1-3-9-29/h4,7,10,13H,1-3,5-6,8-9,11H2.
What are the key properties of 1-[5-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]piperidine?
1-[5-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]piperidine has a molecular weight of 484.94 g/mol, XLogP of 4.54, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]piperidine is sourced from PubChem (CID 55988282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).