2-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-1-(2-methoxyethyl)benzimidazole

C19H16ClF3N6OS — CID 60558450

IUPAC2-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-1-(2-methoxyethyl)benzimidazole
SMILESCOCCn1c(SCc2nnnn2-c2ccc(Cl)cc2C(F)(F)F)nc2ccccc21
InChIInChI=1S/C19H16ClF3N6OS/c1-30-9-8-28-16-5-3-2-4-14(16)24-18(28)31-11-17-25-26-27-29(17)15-7-6-12(20)10-13(15)19(21,22)23/h2-7,10H,8-9,11H2,1H3
InChIKeyHCWLFXUCZVHKIX-UHFFFAOYSA-N
MW468.89 g/mol
LogP4.62
Rot. Bonds7

About 2-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-1-(2-methoxyethyl)benzimidazole

2-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-1-(2-methoxyethyl)benzimidazole (PubChem CID 60558450) has the molecular formula C19H16ClF3N6OS and a molecular weight of 468.89 g/mol. Its IUPAC name is 2-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-1-(2-methoxyethyl)benzimidazole.

Molecular Properties

Compound Name2-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-1-(2-methoxyethyl)benzimidazole
PubChem CID60558450
Molecular FormulaC19H16ClF3N6OS
Molecular Weight468.89 g/mol
Exact Mass468.07
IUPAC Name2-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-1-(2-methoxyethyl)benzimidazole
SMILESCOCCn1c(SCc2nnnn2-c2ccc(Cl)cc2C(F)(F)F)nc2ccccc21
InChIInChI=1S/C19H16ClF3N6OS/c1-30-9-8-28-16-5-3-2-4-14(16)24-18(28)31-11-17-25-26-27-29(17)15-7-6-12(20)10-13(15)19(21,22)23/h2-7,10H,8-9,11H2,1H3
InChIKeyHCWLFXUCZVHKIX-UHFFFAOYSA-N
XLogP4.62
TPSA70.65 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.89
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-1-(2-methoxyethyl)benzimidazole?
The IUPAC name of 2-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-1-(2-methoxyethyl)benzimidazole (CID 60558450) is 2-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-1-(2-methoxyethyl)benzimidazole.
What is the SMILES notation for 2-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-1-(2-methoxyethyl)benzimidazole?
The canonical SMILES for 2-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-1-(2-methoxyethyl)benzimidazole is COCCn1c(SCc2nnnn2-c2ccc(Cl)cc2C(F)(F)F)nc2ccccc21.
What is the InChIKey of 2-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-1-(2-methoxyethyl)benzimidazole?
The InChIKey is HCWLFXUCZVHKIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF3N6OS/c1-30-9-8-28-16-5-3-2-4-14(16)24-18(28)31-11-17-25-26-27-29(17)15-7-6-12(20)10-13(15)19(21,22)23/h2-7,10H,8-9,11H2,1H3.
What are the key properties of 2-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-1-(2-methoxyethyl)benzimidazole?
2-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-1-(2-methoxyethyl)benzimidazole has a molecular weight of 468.89 g/mol, XLogP of 4.62, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-1-(2-methoxyethyl)benzimidazole is sourced from PubChem (CID 60558450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).