1-[4-chloro-2-(trifluoromethyl)phenyl]-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)tetrazole

C11H7ClF3N7S — CID 47068507

IUPAC1-[4-chloro-2-(trifluoromethyl)phenyl]-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)tetrazole
SMILESFC(F)(F)c1cc(Cl)ccc1-n1nnnc1CSc1ncn[nH]1
InChIInChI=1S/C11H7ClF3N7S/c12-6-1-2-8(7(3-6)11(13,14)15)22-9(18-20-21-22)4-23-10-16-5-17-19-10/h1-3,5H,4H2,(H,16,17,19)
InChIKeyHMJZFIXHRHUJFU-UHFFFAOYSA-N
MW361.74 g/mol
LogP2.74
Rot. Bonds4

About 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)tetrazole

1-[4-chloro-2-(trifluoromethyl)phenyl]-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)tetrazole (PubChem CID 47068507) has the molecular formula C11H7ClF3N7S and a molecular weight of 361.74 g/mol. Its IUPAC name is 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)tetrazole.

Molecular Properties

Compound Name1-[4-chloro-2-(trifluoromethyl)phenyl]-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)tetrazole
PubChem CID47068507
Molecular FormulaC11H7ClF3N7S
Molecular Weight361.74 g/mol
Exact Mass361.01
IUPAC Name1-[4-chloro-2-(trifluoromethyl)phenyl]-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)tetrazole
SMILESFC(F)(F)c1cc(Cl)ccc1-n1nnnc1CSc1ncn[nH]1
InChIInChI=1S/C11H7ClF3N7S/c12-6-1-2-8(7(3-6)11(13,14)15)22-9(18-20-21-22)4-23-10-16-5-17-19-10/h1-3,5H,4H2,(H,16,17,19)
InChIKeyHMJZFIXHRHUJFU-UHFFFAOYSA-N
XLogP2.74
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.74
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)tetrazole?
The IUPAC name of 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)tetrazole (CID 47068507) is 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)tetrazole.
What is the SMILES notation for 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)tetrazole?
The canonical SMILES for 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)tetrazole is FC(F)(F)c1cc(Cl)ccc1-n1nnnc1CSc1ncn[nH]1.
What is the InChIKey of 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)tetrazole?
The InChIKey is HMJZFIXHRHUJFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClF3N7S/c12-6-1-2-8(7(3-6)11(13,14)15)22-9(18-20-21-22)4-23-10-16-5-17-19-10/h1-3,5H,4H2,(H,16,17,19).
What are the key properties of 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)tetrazole?
1-[4-chloro-2-(trifluoromethyl)phenyl]-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)tetrazole has a molecular weight of 361.74 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)tetrazole is sourced from PubChem (CID 47068507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).