5-[5-benzylsulfanyl-1-(3,5-dichlorophenyl)pyrazol-4-yl]-2-ethyltetrazole

C19H16Cl2N6S — CID 90027374

IUPAC5-[5-benzylsulfanyl-1-(3,5-dichlorophenyl)pyrazol-4-yl]-2-ethyltetrazole
SMILESCCn1nnc(-c2cnn(-c3cc(Cl)cc(Cl)c3)c2SCc2ccccc2)n1
InChIInChI=1S/C19H16Cl2N6S/c1-2-26-24-18(23-25-26)17-11-22-27(16-9-14(20)8-15(21)10-16)19(17)28-12-13-6-4-3-5-7-13/h3-11H,2,12H2,1H3
InChIKeyRDURQNKLGVQUHO-UHFFFAOYSA-N
MW431.35 g/mol
LogP5.14
Rot. Bonds6

About 5-[5-benzylsulfanyl-1-(3,5-dichlorophenyl)pyrazol-4-yl]-2-ethyltetrazole

5-[5-benzylsulfanyl-1-(3,5-dichlorophenyl)pyrazol-4-yl]-2-ethyltetrazole (PubChem CID 90027374) has the molecular formula C19H16Cl2N6S and a molecular weight of 431.35 g/mol. Its IUPAC name is 5-[5-benzylsulfanyl-1-(3,5-dichlorophenyl)pyrazol-4-yl]-2-ethyltetrazole.

Molecular Properties

Compound Name5-[5-benzylsulfanyl-1-(3,5-dichlorophenyl)pyrazol-4-yl]-2-ethyltetrazole
PubChem CID90027374
Molecular FormulaC19H16Cl2N6S
Molecular Weight431.35 g/mol
Exact Mass430.05
IUPAC Name5-[5-benzylsulfanyl-1-(3,5-dichlorophenyl)pyrazol-4-yl]-2-ethyltetrazole
SMILESCCn1nnc(-c2cnn(-c3cc(Cl)cc(Cl)c3)c2SCc2ccccc2)n1
InChIInChI=1S/C19H16Cl2N6S/c1-2-26-24-18(23-25-26)17-11-22-27(16-9-14(20)8-15(21)10-16)19(17)28-12-13-6-4-3-5-7-13/h3-11H,2,12H2,1H3
InChIKeyRDURQNKLGVQUHO-UHFFFAOYSA-N
XLogP5.14
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.35
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[5-benzylsulfanyl-1-(3,5-dichlorophenyl)pyrazol-4-yl]-2-ethyltetrazole?
The IUPAC name of 5-[5-benzylsulfanyl-1-(3,5-dichlorophenyl)pyrazol-4-yl]-2-ethyltetrazole (CID 90027374) is 5-[5-benzylsulfanyl-1-(3,5-dichlorophenyl)pyrazol-4-yl]-2-ethyltetrazole.
What is the SMILES notation for 5-[5-benzylsulfanyl-1-(3,5-dichlorophenyl)pyrazol-4-yl]-2-ethyltetrazole?
The canonical SMILES for 5-[5-benzylsulfanyl-1-(3,5-dichlorophenyl)pyrazol-4-yl]-2-ethyltetrazole is CCn1nnc(-c2cnn(-c3cc(Cl)cc(Cl)c3)c2SCc2ccccc2)n1.
What is the InChIKey of 5-[5-benzylsulfanyl-1-(3,5-dichlorophenyl)pyrazol-4-yl]-2-ethyltetrazole?
The InChIKey is RDURQNKLGVQUHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2N6S/c1-2-26-24-18(23-25-26)17-11-22-27(16-9-14(20)8-15(21)10-16)19(17)28-12-13-6-4-3-5-7-13/h3-11H,2,12H2,1H3.
What are the key properties of 5-[5-benzylsulfanyl-1-(3,5-dichlorophenyl)pyrazol-4-yl]-2-ethyltetrazole?
5-[5-benzylsulfanyl-1-(3,5-dichlorophenyl)pyrazol-4-yl]-2-ethyltetrazole has a molecular weight of 431.35 g/mol, XLogP of 5.14, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-benzylsulfanyl-1-(3,5-dichlorophenyl)pyrazol-4-yl]-2-ethyltetrazole is sourced from PubChem (CID 90027374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).