1-[2-[[4-(3-tert-butylpyrazol-1-yl)-2-methylphenyl]sulfanylmethyl]-3-methylphenyl]-4-methyltetrazol-5-one

C24H28N6OS — CID 118409266

IUPAC1-[2-[[4-(3-tert-butylpyrazol-1-yl)-2-methylphenyl]sulfanylmethyl]-3-methylphenyl]-4-methyltetrazol-5-one
SMILESCc1cc(-n2ccc(C(C)(C)C)n2)ccc1SCc1c(C)cccc1-n1nnn(C)c1=O
InChIInChI=1S/C24H28N6OS/c1-16-8-7-9-20(30-23(31)28(6)26-27-30)19(16)15-32-21-11-10-18(14-17(21)2)29-13-12-22(25-29)24(3,4)5/h7-14H,15H2,1-6H3
InChIKeyVFEXOBAFEJHANJ-UHFFFAOYSA-N
MW448.60 g/mol
LogP4.36
Rot. Bonds5

About 1-[2-[[4-(3-tert-butylpyrazol-1-yl)-2-methylphenyl]sulfanylmethyl]-3-methylphenyl]-4-methyltetrazol-5-one

1-[2-[[4-(3-tert-butylpyrazol-1-yl)-2-methylphenyl]sulfanylmethyl]-3-methylphenyl]-4-methyltetrazol-5-one (PubChem CID 118409266) has the molecular formula C24H28N6OS and a molecular weight of 448.60 g/mol. Its IUPAC name is 1-[2-[[4-(3-tert-butylpyrazol-1-yl)-2-methylphenyl]sulfanylmethyl]-3-methylphenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[2-[[4-(3-tert-butylpyrazol-1-yl)-2-methylphenyl]sulfanylmethyl]-3-methylphenyl]-4-methyltetrazol-5-one
PubChem CID118409266
Molecular FormulaC24H28N6OS
Molecular Weight448.60 g/mol
Exact Mass448.20
IUPAC Name1-[2-[[4-(3-tert-butylpyrazol-1-yl)-2-methylphenyl]sulfanylmethyl]-3-methylphenyl]-4-methyltetrazol-5-one
SMILESCc1cc(-n2ccc(C(C)(C)C)n2)ccc1SCc1c(C)cccc1-n1nnn(C)c1=O
InChIInChI=1S/C24H28N6OS/c1-16-8-7-9-20(30-23(31)28(6)26-27-30)19(16)15-32-21-11-10-18(14-17(21)2)29-13-12-22(25-29)24(3,4)5/h7-14H,15H2,1-6H3
InChIKeyVFEXOBAFEJHANJ-UHFFFAOYSA-N
XLogP4.36
TPSA70.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.60
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-(3-tert-butylpyrazol-1-yl)-2-methylphenyl]sulfanylmethyl]-3-methylphenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[2-[[4-(3-tert-butylpyrazol-1-yl)-2-methylphenyl]sulfanylmethyl]-3-methylphenyl]-4-methyltetrazol-5-one (CID 118409266) is 1-[2-[[4-(3-tert-butylpyrazol-1-yl)-2-methylphenyl]sulfanylmethyl]-3-methylphenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[2-[[4-(3-tert-butylpyrazol-1-yl)-2-methylphenyl]sulfanylmethyl]-3-methylphenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[2-[[4-(3-tert-butylpyrazol-1-yl)-2-methylphenyl]sulfanylmethyl]-3-methylphenyl]-4-methyltetrazol-5-one is Cc1cc(-n2ccc(C(C)(C)C)n2)ccc1SCc1c(C)cccc1-n1nnn(C)c1=O.
What is the InChIKey of 1-[2-[[4-(3-tert-butylpyrazol-1-yl)-2-methylphenyl]sulfanylmethyl]-3-methylphenyl]-4-methyltetrazol-5-one?
The InChIKey is VFEXOBAFEJHANJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6OS/c1-16-8-7-9-20(30-23(31)28(6)26-27-30)19(16)15-32-21-11-10-18(14-17(21)2)29-13-12-22(25-29)24(3,4)5/h7-14H,15H2,1-6H3.
What are the key properties of 1-[2-[[4-(3-tert-butylpyrazol-1-yl)-2-methylphenyl]sulfanylmethyl]-3-methylphenyl]-4-methyltetrazol-5-one?
1-[2-[[4-(3-tert-butylpyrazol-1-yl)-2-methylphenyl]sulfanylmethyl]-3-methylphenyl]-4-methyltetrazol-5-one has a molecular weight of 448.60 g/mol, XLogP of 4.36, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[4-(3-tert-butylpyrazol-1-yl)-2-methylphenyl]sulfanylmethyl]-3-methylphenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 118409266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).