1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]tetrazole

C18H14ClF3N8S — CID 55989184

IUPAC1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]tetrazole
SMILESCc1cccc(-n2nnnc2SCc2nnnn2-c2ccc(Cl)cc2C(F)(F)F)c1C
InChIInChI=1S/C18H14ClF3N8S/c1-10-4-3-5-14(11(10)2)30-17(24-26-28-30)31-9-16-23-25-27-29(16)15-7-6-12(19)8-13(15)18(20,21)22/h3-8H,9H2,1-2H3
InChIKeyMERCRTBGLXBNJY-UHFFFAOYSA-N
MW466.88 g/mol
LogP4.22
Rot. Bonds5

About 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]tetrazole

1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]tetrazole (PubChem CID 55989184) has the molecular formula C18H14ClF3N8S and a molecular weight of 466.88 g/mol. Its IUPAC name is 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]tetrazole.

Molecular Properties

Compound Name1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]tetrazole
PubChem CID55989184
Molecular FormulaC18H14ClF3N8S
Molecular Weight466.88 g/mol
Exact Mass466.07
IUPAC Name1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]tetrazole
SMILESCc1cccc(-n2nnnc2SCc2nnnn2-c2ccc(Cl)cc2C(F)(F)F)c1C
InChIInChI=1S/C18H14ClF3N8S/c1-10-4-3-5-14(11(10)2)30-17(24-26-28-30)31-9-16-23-25-27-29(16)15-7-6-12(19)8-13(15)18(20,21)22/h3-8H,9H2,1-2H3
InChIKeyMERCRTBGLXBNJY-UHFFFAOYSA-N
XLogP4.22
TPSA87.20 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.88
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]tetrazole
CID 60558791
2-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole
CID 60558960
1-[5-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]piperidine
CID 55988282
2-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-1-(2-methoxyethyl)benzimidazole
CID 60558450
6-[[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine
CID 86907437
5-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione
CID 60558950
5-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-N-propyl-1,3,4-thiadiazol-2-amine
CID 55988538
5-[(2,4-dichlorophenyl)methylsulfanyl]-1-(2-methylphenyl)tetrazole
CID 2390682
1-(2,3-dimethylphenyl)-5-methylsulfanyltetrazole
CID 60519571
[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl-trimethylsilane
CID 56529201
3-[[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-1,2-oxazole
CID 27025355
N-[(3-chlorophenyl)methyl]-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 8798952

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]tetrazole?
The IUPAC name of 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]tetrazole (CID 55989184) is 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]tetrazole.
What is the SMILES notation for 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]tetrazole?
The canonical SMILES for 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]tetrazole is Cc1cccc(-n2nnnc2SCc2nnnn2-c2ccc(Cl)cc2C(F)(F)F)c1C.
What is the InChIKey of 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]tetrazole?
The InChIKey is MERCRTBGLXBNJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF3N8S/c1-10-4-3-5-14(11(10)2)30-17(24-26-28-30)31-9-16-23-25-27-29(16)15-7-6-12(19)8-13(15)18(20,21)22/h3-8H,9H2,1-2H3.
What are the key properties of 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]tetrazole?
1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]tetrazole has a molecular weight of 466.88 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]tetrazole is sourced from PubChem (CID 55989184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).