1,5-dimethyl-2-phenyl-4-[5-[(3-phenylmethoxyphenyl)methylsulfanyl]tetrazol-1-yl]pyrazol-3-one

C26H24N6O2S — CID 60603777

IUPAC1,5-dimethyl-2-phenyl-4-[5-[(3-phenylmethoxyphenyl)methylsulfanyl]tetrazol-1-yl]pyrazol-3-one
SMILESCc1c(-n2nnnc2SCc2cccc(OCc3ccccc3)c2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C26H24N6O2S/c1-19-24(25(33)32(30(19)2)22-13-7-4-8-14-22)31-26(27-28-29-31)35-18-21-12-9-15-23(16-21)34-17-20-10-5-3-6-11-20/h3-16H,17-18H2,1-2H3
InChIKeyPKLNZAJYXVHLNM-UHFFFAOYSA-N
MW484.59 g/mol
LogP4.33
Rot. Bonds8

About 1,5-dimethyl-2-phenyl-4-[5-[(3-phenylmethoxyphenyl)methylsulfanyl]tetrazol-1-yl]pyrazol-3-one

1,5-dimethyl-2-phenyl-4-[5-[(3-phenylmethoxyphenyl)methylsulfanyl]tetrazol-1-yl]pyrazol-3-one (PubChem CID 60603777) has the molecular formula C26H24N6O2S and a molecular weight of 484.59 g/mol. Its IUPAC name is 1,5-dimethyl-2-phenyl-4-[5-[(3-phenylmethoxyphenyl)methylsulfanyl]tetrazol-1-yl]pyrazol-3-one.

Molecular Properties

Compound Name1,5-dimethyl-2-phenyl-4-[5-[(3-phenylmethoxyphenyl)methylsulfanyl]tetrazol-1-yl]pyrazol-3-one
PubChem CID60603777
Molecular FormulaC26H24N6O2S
Molecular Weight484.59 g/mol
Exact Mass484.17
IUPAC Name1,5-dimethyl-2-phenyl-4-[5-[(3-phenylmethoxyphenyl)methylsulfanyl]tetrazol-1-yl]pyrazol-3-one
SMILESCc1c(-n2nnnc2SCc2cccc(OCc3ccccc3)c2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C26H24N6O2S/c1-19-24(25(33)32(30(19)2)22-13-7-4-8-14-22)31-26(27-28-29-31)35-18-21-12-9-15-23(16-21)34-17-20-10-5-3-6-11-20/h3-16H,17-18H2,1-2H3
InChIKeyPKLNZAJYXVHLNM-UHFFFAOYSA-N
XLogP4.33
TPSA79.76 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.59
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-2-phenyl-4-[5-[(3-phenylmethoxyphenyl)methylsulfanyl]tetrazol-1-yl]pyrazol-3-one?
The IUPAC name of 1,5-dimethyl-2-phenyl-4-[5-[(3-phenylmethoxyphenyl)methylsulfanyl]tetrazol-1-yl]pyrazol-3-one (CID 60603777) is 1,5-dimethyl-2-phenyl-4-[5-[(3-phenylmethoxyphenyl)methylsulfanyl]tetrazol-1-yl]pyrazol-3-one.
What is the SMILES notation for 1,5-dimethyl-2-phenyl-4-[5-[(3-phenylmethoxyphenyl)methylsulfanyl]tetrazol-1-yl]pyrazol-3-one?
The canonical SMILES for 1,5-dimethyl-2-phenyl-4-[5-[(3-phenylmethoxyphenyl)methylsulfanyl]tetrazol-1-yl]pyrazol-3-one is Cc1c(-n2nnnc2SCc2cccc(OCc3ccccc3)c2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 1,5-dimethyl-2-phenyl-4-[5-[(3-phenylmethoxyphenyl)methylsulfanyl]tetrazol-1-yl]pyrazol-3-one?
The InChIKey is PKLNZAJYXVHLNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6O2S/c1-19-24(25(33)32(30(19)2)22-13-7-4-8-14-22)31-26(27-28-29-31)35-18-21-12-9-15-23(16-21)34-17-20-10-5-3-6-11-20/h3-16H,17-18H2,1-2H3.
What are the key properties of 1,5-dimethyl-2-phenyl-4-[5-[(3-phenylmethoxyphenyl)methylsulfanyl]tetrazol-1-yl]pyrazol-3-one?
1,5-dimethyl-2-phenyl-4-[5-[(3-phenylmethoxyphenyl)methylsulfanyl]tetrazol-1-yl]pyrazol-3-one has a molecular weight of 484.59 g/mol, XLogP of 4.33, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-2-phenyl-4-[5-[(3-phenylmethoxyphenyl)methylsulfanyl]tetrazol-1-yl]pyrazol-3-one is sourced from PubChem (CID 60603777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).