2-[(3,4-diethoxyphenyl)methyl]-5-(4-methylsulfonylphenyl)tetrazole

C19H22N4O4S — CID 1262142

IUPAC2-[(3,4-diethoxyphenyl)methyl]-5-(4-methylsulfonylphenyl)tetrazole
SMILESCCOc1ccc(Cn2nnc(-c3ccc(S(C)(=O)=O)cc3)n2)cc1OCC
InChIInChI=1S/C19H22N4O4S/c1-4-26-17-11-6-14(12-18(17)27-5-2)13-23-21-19(20-22-23)15-7-9-16(10-8-15)28(3,24)25/h6-12H,4-5,13H2,1-3H3
InChIKeyHJUZZRRXAKVBTR-UHFFFAOYSA-N
MW402.48 g/mol
LogP2.59
Rot. Bonds8

About 2-[(3,4-diethoxyphenyl)methyl]-5-(4-methylsulfonylphenyl)tetrazole

2-[(3,4-diethoxyphenyl)methyl]-5-(4-methylsulfonylphenyl)tetrazole (PubChem CID 1262142) has the molecular formula C19H22N4O4S and a molecular weight of 402.48 g/mol. Its IUPAC name is 2-[(3,4-diethoxyphenyl)methyl]-5-(4-methylsulfonylphenyl)tetrazole.

Molecular Properties

Compound Name2-[(3,4-diethoxyphenyl)methyl]-5-(4-methylsulfonylphenyl)tetrazole
PubChem CID1262142
Molecular FormulaC19H22N4O4S
Molecular Weight402.48 g/mol
Exact Mass402.14
IUPAC Name2-[(3,4-diethoxyphenyl)methyl]-5-(4-methylsulfonylphenyl)tetrazole
SMILESCCOc1ccc(Cn2nnc(-c3ccc(S(C)(=O)=O)cc3)n2)cc1OCC
InChIInChI=1S/C19H22N4O4S/c1-4-26-17-11-6-14(12-18(17)27-5-2)13-23-21-19(20-22-23)15-7-9-16(10-8-15)28(3,24)25/h6-12H,4-5,13H2,1-3H3
InChIKeyHJUZZRRXAKVBTR-UHFFFAOYSA-N
XLogP2.59
TPSA96.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-diethoxyphenyl)methyl]-5-(4-methylsulfonylphenyl)tetrazole?
The IUPAC name of 2-[(3,4-diethoxyphenyl)methyl]-5-(4-methylsulfonylphenyl)tetrazole (CID 1262142) is 2-[(3,4-diethoxyphenyl)methyl]-5-(4-methylsulfonylphenyl)tetrazole.
What is the SMILES notation for 2-[(3,4-diethoxyphenyl)methyl]-5-(4-methylsulfonylphenyl)tetrazole?
The canonical SMILES for 2-[(3,4-diethoxyphenyl)methyl]-5-(4-methylsulfonylphenyl)tetrazole is CCOc1ccc(Cn2nnc(-c3ccc(S(C)(=O)=O)cc3)n2)cc1OCC.
What is the InChIKey of 2-[(3,4-diethoxyphenyl)methyl]-5-(4-methylsulfonylphenyl)tetrazole?
The InChIKey is HJUZZRRXAKVBTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O4S/c1-4-26-17-11-6-14(12-18(17)27-5-2)13-23-21-19(20-22-23)15-7-9-16(10-8-15)28(3,24)25/h6-12H,4-5,13H2,1-3H3.
What are the key properties of 2-[(3,4-diethoxyphenyl)methyl]-5-(4-methylsulfonylphenyl)tetrazole?
2-[(3,4-diethoxyphenyl)methyl]-5-(4-methylsulfonylphenyl)tetrazole has a molecular weight of 402.48 g/mol, XLogP of 2.59, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-diethoxyphenyl)methyl]-5-(4-methylsulfonylphenyl)tetrazole is sourced from PubChem (CID 1262142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).