1-benzyl-5-[5-benzylsulfanyl-1-(2-methylphenyl)pyrazol-4-yl]-2,3-dihydrotetrazole

C25H24N6S — CID 90034157

IUPAC1-benzyl-5-[5-benzylsulfanyl-1-(2-methylphenyl)pyrazol-4-yl]-2,3-dihydrotetrazole
SMILESCc1ccccc1-n1ncc(C2=NNNN2Cc2ccccc2)c1SCc1ccccc1
InChIInChI=1S/C25H24N6S/c1-19-10-8-9-15-23(19)31-25(32-18-21-13-6-3-7-14-21)22(16-26-31)24-27-28-29-30(24)17-20-11-4-2-5-12-20/h2-16,28-29H,17-18H2,1H3
InChIKeyDDHVPWADGOTYRD-UHFFFAOYSA-N
MW440.58 g/mol
LogP4.66
Rot. Bonds7

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

1-benzyl-5-[5-benzylsulfanyl-1-(2-methylphenyl)pyrazol-4-yl]-2,3-dihydrotetrazole (PubChem CID 90034157) has the molecular formula C25H24N6S and a molecular weight of 440.58 g/mol. Its IUPAC name is 1-benzyl-5-[5-benzylsulfanyl-1-(2-methylphenyl)pyrazol-4-yl]-2,3-dihydrotetrazole.

Molecular Properties

Compound Name1-benzyl-5-[5-benzylsulfanyl-1-(2-methylphenyl)pyrazol-4-yl]-2,3-dihydrotetrazole
PubChem CID90034157
Molecular FormulaC25H24N6S
Molecular Weight440.58 g/mol
Exact Mass440.18
IUPAC Name1-benzyl-5-[5-benzylsulfanyl-1-(2-methylphenyl)pyrazol-4-yl]-2,3-dihydrotetrazole
SMILESCc1ccccc1-n1ncc(C2=NNNN2Cc2ccccc2)c1SCc1ccccc1
InChIInChI=1S/C25H24N6S/c1-19-10-8-9-15-23(19)31-25(32-18-21-13-6-3-7-14-21)22(16-26-31)24-27-28-29-30(24)17-20-11-4-2-5-12-20/h2-16,28-29H,17-18H2,1H3
InChIKeyDDHVPWADGOTYRD-UHFFFAOYSA-N
XLogP4.66
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.58
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-benzyl-5-(5-benzylsulfanyl-1-ethylpyrazol-4-yl)-2,3-dihydrotetrazole
CID 90030008
5-[5-benzylsulfanyl-1-(4-ethylphenyl)pyrazol-4-yl]-1-ethyl-2,3-dihydrotetrazole
CID 90028648
5-[5-iodo-1-(2-methylphenyl)pyrazol-4-yl]-1-[(4-methoxyphenyl)methyl]-2,3-dihydrotetrazole
CID 90029721
5-[5-benzylsulfanyl-1-(3,4-dichlorophenyl)pyrazol-4-yl]-1-methyl-2,3-dihydrotetrazole
CID 90028145
1-benzyl-5-[5-chloro-1-(4-ethylphenyl)pyrazol-4-yl]-2,3-dihydrotetrazole
CID 154466289
5-[5-benzylsulfanyl-1-(4-ethylphenyl)pyrazol-4-yl]-1-propan-2-yl-2,3-dihydrotetrazole
CID 90028393
4-(1-benzyl-2,3-dihydrotetrazol-5-yl)-2-methyl-1H-pyrazole-3-thione
CID 90028976
2-benzyl-4-(1-benzyl-2,3-dihydrotetrazol-5-yl)-1H-pyrazole-3-thione
CID 154385627
2-benzyl-5-[5-benzylsulfanyl-1-(4-methoxyphenyl)pyrazol-4-yl]tetrazole
CID 90028196
5-[5-bromo-1-(4-chlorophenyl)pyrazol-4-yl]-1-[(4-methoxyphenyl)methyl]-2,3-dihydrotetrazole
CID 154466327
5-[5-benzylsulfanyl-1-(3,5-dichlorophenyl)pyrazol-4-yl]-2-propan-2-yltetrazole
CID 90029956
5-(1-benzyl-5-benzylsulfanylpyrazol-4-yl)-2-ethyltetrazole
CID 90027318

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-[5-benzylsulfanyl-1-(2-methylphenyl)pyrazol-4-yl]-2,3-dihydrotetrazole?
The IUPAC name of 1-benzyl-5-[5-benzylsulfanyl-1-(2-methylphenyl)pyrazol-4-yl]-2,3-dihydrotetrazole (CID 90034157) is 1-benzyl-5-[5-benzylsulfanyl-1-(2-methylphenyl)pyrazol-4-yl]-2,3-dihydrotetrazole.
What is the SMILES notation for 1-benzyl-5-[5-benzylsulfanyl-1-(2-methylphenyl)pyrazol-4-yl]-2,3-dihydrotetrazole?
The canonical SMILES for 1-benzyl-5-[5-benzylsulfanyl-1-(2-methylphenyl)pyrazol-4-yl]-2,3-dihydrotetrazole is Cc1ccccc1-n1ncc(C2=NNNN2Cc2ccccc2)c1SCc1ccccc1.
What is the InChIKey of 1-benzyl-5-[5-benzylsulfanyl-1-(2-methylphenyl)pyrazol-4-yl]-2,3-dihydrotetrazole?
The InChIKey is DDHVPWADGOTYRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6S/c1-19-10-8-9-15-23(19)31-25(32-18-21-13-6-3-7-14-21)22(16-26-31)24-27-28-29-30(24)17-20-11-4-2-5-12-20/h2-16,28-29H,17-18H2,1H3.
What are the key properties of 1-benzyl-5-[5-benzylsulfanyl-1-(2-methylphenyl)pyrazol-4-yl]-2,3-dihydrotetrazole?
1-benzyl-5-[5-benzylsulfanyl-1-(2-methylphenyl)pyrazol-4-yl]-2,3-dihydrotetrazole has a molecular weight of 440.58 g/mol, XLogP of 4.66, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-[5-benzylsulfanyl-1-(2-methylphenyl)pyrazol-4-yl]-2,3-dihydrotetrazole is sourced from PubChem (CID 90034157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).