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

C18H16Cl2N6S — CID 90028145

IUPAC5-[5-benzylsulfanyl-1-(3,4-dichlorophenyl)pyrazol-4-yl]-1-methyl-2,3-dihydrotetrazole
SMILESCN1NNN=C1c1cnn(-c2ccc(Cl)c(Cl)c2)c1SCc1ccccc1
InChIInChI=1S/C18H16Cl2N6S/c1-25-17(22-23-24-25)14-10-21-26(13-7-8-15(19)16(20)9-13)18(14)27-11-12-5-3-2-4-6-12/h2-10,23-24H,11H2,1H3
InChIKeyLGWZEOQCBDXYGM-UHFFFAOYSA-N
MW419.34 g/mol
LogP4.09
Rot. Bonds5

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

5-[5-benzylsulfanyl-1-(3,4-dichlorophenyl)pyrazol-4-yl]-1-methyl-2,3-dihydrotetrazole (PubChem CID 90028145) has the molecular formula C18H16Cl2N6S and a molecular weight of 419.34 g/mol. Its IUPAC name is 5-[5-benzylsulfanyl-1-(3,4-dichlorophenyl)pyrazol-4-yl]-1-methyl-2,3-dihydrotetrazole.

Molecular Properties

Compound Name5-[5-benzylsulfanyl-1-(3,4-dichlorophenyl)pyrazol-4-yl]-1-methyl-2,3-dihydrotetrazole
PubChem CID90028145
Molecular FormulaC18H16Cl2N6S
Molecular Weight419.34 g/mol
Exact Mass418.05
IUPAC Name5-[5-benzylsulfanyl-1-(3,4-dichlorophenyl)pyrazol-4-yl]-1-methyl-2,3-dihydrotetrazole
SMILESCN1NNN=C1c1cnn(-c2ccc(Cl)c(Cl)c2)c1SCc1ccccc1
InChIInChI=1S/C18H16Cl2N6S/c1-25-17(22-23-24-25)14-10-21-26(13-7-8-15(19)16(20)9-13)18(14)27-11-12-5-3-2-4-6-12/h2-10,23-24H,11H2,1H3
InChIKeyLGWZEOQCBDXYGM-UHFFFAOYSA-N
XLogP4.09
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.34
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

CID 90029429
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CID 90029705
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CID 90020825
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CID 90027374
CID 90027374
CID 90028059
CID 90028059
CID 90028249
CID 90028249
CID 90028374
CID 90028374
CID 90028389
CID 90028389
CID 90028393
CID 90028393
CID 90028552
CID 90028552
CID 90028561
CID 90028561
CID 90028562
CID 90028562

Frequently Asked Questions

What is the IUPAC name of 5-[5-benzylsulfanyl-1-(3,4-dichlorophenyl)pyrazol-4-yl]-1-methyl-2,3-dihydrotetrazole?
The IUPAC name of 5-[5-benzylsulfanyl-1-(3,4-dichlorophenyl)pyrazol-4-yl]-1-methyl-2,3-dihydrotetrazole (CID 90028145) is 5-[5-benzylsulfanyl-1-(3,4-dichlorophenyl)pyrazol-4-yl]-1-methyl-2,3-dihydrotetrazole.
What is the SMILES notation for 5-[5-benzylsulfanyl-1-(3,4-dichlorophenyl)pyrazol-4-yl]-1-methyl-2,3-dihydrotetrazole?
The canonical SMILES for 5-[5-benzylsulfanyl-1-(3,4-dichlorophenyl)pyrazol-4-yl]-1-methyl-2,3-dihydrotetrazole is CN1NNN=C1c1cnn(-c2ccc(Cl)c(Cl)c2)c1SCc1ccccc1.
What is the InChIKey of 5-[5-benzylsulfanyl-1-(3,4-dichlorophenyl)pyrazol-4-yl]-1-methyl-2,3-dihydrotetrazole?
The InChIKey is LGWZEOQCBDXYGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2N6S/c1-25-17(22-23-24-25)14-10-21-26(13-7-8-15(19)16(20)9-13)18(14)27-11-12-5-3-2-4-6-12/h2-10,23-24H,11H2,1H3.
What are the key properties of 5-[5-benzylsulfanyl-1-(3,4-dichlorophenyl)pyrazol-4-yl]-1-methyl-2,3-dihydrotetrazole?
5-[5-benzylsulfanyl-1-(3,4-dichlorophenyl)pyrazol-4-yl]-1-methyl-2,3-dihydrotetrazole has a molecular weight of 419.34 g/mol, XLogP of 4.09, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-benzylsulfanyl-1-(3,4-dichlorophenyl)pyrazol-4-yl]-1-methyl-2,3-dihydrotetrazole is sourced from PubChem (CID 90028145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).