1-methyl-4-[3-methyl-2-[[1-(2-methylsulfanylphenyl)pyrazol-3-yl]oxymethyl]phenyl]tetrazol-5-imine

C20H21N7OS — CID 126579378

IUPAC1-methyl-4-[3-methyl-2-[[1-(2-methylsulfanylphenyl)pyrazol-3-yl]oxymethyl]phenyl]tetrazol-5-imine
SMILES[H]/N=c1\n(C)nnn1-c1cccc(C)c1COc1ccn(-c2ccccc2SC)n1
InChIInChI=1S/C20H21N7OS/c1-14-7-6-9-16(27-20(21)25(2)23-24-27)15(14)13-28-19-11-12-26(22-19)17-8-4-5-10-18(17)29-3/h4-12,21H,13H2,1-3H3/b21-20+
InChIKeyDFDPONTVLHPLKG-QZQOTICOSA-N
MW407.50 g/mol
LogP2.88
Rot. Bonds6

About 1-methyl-4-[3-methyl-2-[[1-(2-methylsulfanylphenyl)pyrazol-3-yl]oxymethyl]phenyl]tetrazol-5-imine

1-methyl-4-[3-methyl-2-[[1-(2-methylsulfanylphenyl)pyrazol-3-yl]oxymethyl]phenyl]tetrazol-5-imine (PubChem CID 126579378) has the molecular formula C20H21N7OS and a molecular weight of 407.50 g/mol. Its IUPAC name is 1-methyl-4-[3-methyl-2-[[1-(2-methylsulfanylphenyl)pyrazol-3-yl]oxymethyl]phenyl]tetrazol-5-imine.

Molecular Properties

Compound Name1-methyl-4-[3-methyl-2-[[1-(2-methylsulfanylphenyl)pyrazol-3-yl]oxymethyl]phenyl]tetrazol-5-imine
PubChem CID126579378
Molecular FormulaC20H21N7OS
Molecular Weight407.50 g/mol
Exact Mass407.15
IUPAC Name1-methyl-4-[3-methyl-2-[[1-(2-methylsulfanylphenyl)pyrazol-3-yl]oxymethyl]phenyl]tetrazol-5-imine
SMILES[H]/N=c1\n(C)nnn1-c1cccc(C)c1COc1ccn(-c2ccccc2SC)n1
InChIInChI=1S/C20H21N7OS/c1-14-7-6-9-16(27-20(21)25(2)23-24-27)15(14)13-28-19-11-12-26(22-19)17-8-4-5-10-18(17)29-3/h4-12,21H,13H2,1-3H3/b21-20+
InChIKeyDFDPONTVLHPLKG-QZQOTICOSA-N
XLogP2.88
TPSA86.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[3-methyl-2-[[1-(2-methylsulfanylphenyl)pyrazol-3-yl]oxymethyl]phenyl]tetrazol-5-imine?
The IUPAC name of 1-methyl-4-[3-methyl-2-[[1-(2-methylsulfanylphenyl)pyrazol-3-yl]oxymethyl]phenyl]tetrazol-5-imine (CID 126579378) is 1-methyl-4-[3-methyl-2-[[1-(2-methylsulfanylphenyl)pyrazol-3-yl]oxymethyl]phenyl]tetrazol-5-imine.
What is the SMILES notation for 1-methyl-4-[3-methyl-2-[[1-(2-methylsulfanylphenyl)pyrazol-3-yl]oxymethyl]phenyl]tetrazol-5-imine?
The canonical SMILES for 1-methyl-4-[3-methyl-2-[[1-(2-methylsulfanylphenyl)pyrazol-3-yl]oxymethyl]phenyl]tetrazol-5-imine is [H]/N=c1\n(C)nnn1-c1cccc(C)c1COc1ccn(-c2ccccc2SC)n1.
What is the InChIKey of 1-methyl-4-[3-methyl-2-[[1-(2-methylsulfanylphenyl)pyrazol-3-yl]oxymethyl]phenyl]tetrazol-5-imine?
The InChIKey is DFDPONTVLHPLKG-QZQOTICOSA-N. The full InChI is InChI=1S/C20H21N7OS/c1-14-7-6-9-16(27-20(21)25(2)23-24-27)15(14)13-28-19-11-12-26(22-19)17-8-4-5-10-18(17)29-3/h4-12,21H,13H2,1-3H3/b21-20+.
What are the key properties of 1-methyl-4-[3-methyl-2-[[1-(2-methylsulfanylphenyl)pyrazol-3-yl]oxymethyl]phenyl]tetrazol-5-imine?
1-methyl-4-[3-methyl-2-[[1-(2-methylsulfanylphenyl)pyrazol-3-yl]oxymethyl]phenyl]tetrazol-5-imine has a molecular weight of 407.50 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[3-methyl-2-[[1-(2-methylsulfanylphenyl)pyrazol-3-yl]oxymethyl]phenyl]tetrazol-5-imine is sourced from PubChem (CID 126579378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).