1-methyl-4-[3-methylsulfanyl-2-(1H-pyrazol-5-yloxymethyl)phenyl]-5H-tetrazole

C13H16N6OS — CID 141428238

IUPAC1-methyl-4-[3-methylsulfanyl-2-(1H-pyrazol-5-yloxymethyl)phenyl]-5H-tetrazole
SMILESCSc1cccc(N2CN(C)N=N2)c1COc1ccn[nH]1
InChIInChI=1S/C13H16N6OS/c1-18-9-19(17-16-18)11-4-3-5-12(21-2)10(11)8-20-13-6-7-14-15-13/h3-7H,8-9H2,1-2H3,(H,14,15)
InChIKeyYPUCSMLXDNXGQQ-UHFFFAOYSA-N
MW304.38 g/mol
LogP2.70
Rot. Bonds5

About 1-methyl-4-[3-methylsulfanyl-2-(1H-pyrazol-5-yloxymethyl)phenyl]-5H-tetrazole

1-methyl-4-[3-methylsulfanyl-2-(1H-pyrazol-5-yloxymethyl)phenyl]-5H-tetrazole (PubChem CID 141428238) has the molecular formula C13H16N6OS and a molecular weight of 304.38 g/mol. Its IUPAC name is 1-methyl-4-[3-methylsulfanyl-2-(1H-pyrazol-5-yloxymethyl)phenyl]-5H-tetrazole.

Molecular Properties

Compound Name1-methyl-4-[3-methylsulfanyl-2-(1H-pyrazol-5-yloxymethyl)phenyl]-5H-tetrazole
PubChem CID141428238
Molecular FormulaC13H16N6OS
Molecular Weight304.38 g/mol
Exact Mass304.11
IUPAC Name1-methyl-4-[3-methylsulfanyl-2-(1H-pyrazol-5-yloxymethyl)phenyl]-5H-tetrazole
SMILESCSc1cccc(N2CN(C)N=N2)c1COc1ccn[nH]1
InChIInChI=1S/C13H16N6OS/c1-18-9-19(17-16-18)11-4-3-5-12(21-2)10(11)8-20-13-6-7-14-15-13/h3-7H,8-9H2,1-2H3,(H,14,15)
InChIKeyYPUCSMLXDNXGQQ-UHFFFAOYSA-N
XLogP2.70
TPSA69.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.38
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[3-methylsulfanyl-2-(1H-pyrazol-5-yloxymethyl)phenyl]-5H-tetrazole?
The IUPAC name of 1-methyl-4-[3-methylsulfanyl-2-(1H-pyrazol-5-yloxymethyl)phenyl]-5H-tetrazole (CID 141428238) is 1-methyl-4-[3-methylsulfanyl-2-(1H-pyrazol-5-yloxymethyl)phenyl]-5H-tetrazole.
What is the SMILES notation for 1-methyl-4-[3-methylsulfanyl-2-(1H-pyrazol-5-yloxymethyl)phenyl]-5H-tetrazole?
The canonical SMILES for 1-methyl-4-[3-methylsulfanyl-2-(1H-pyrazol-5-yloxymethyl)phenyl]-5H-tetrazole is CSc1cccc(N2CN(C)N=N2)c1COc1ccn[nH]1.
What is the InChIKey of 1-methyl-4-[3-methylsulfanyl-2-(1H-pyrazol-5-yloxymethyl)phenyl]-5H-tetrazole?
The InChIKey is YPUCSMLXDNXGQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6OS/c1-18-9-19(17-16-18)11-4-3-5-12(21-2)10(11)8-20-13-6-7-14-15-13/h3-7H,8-9H2,1-2H3,(H,14,15).
What are the key properties of 1-methyl-4-[3-methylsulfanyl-2-(1H-pyrazol-5-yloxymethyl)phenyl]-5H-tetrazole?
1-methyl-4-[3-methylsulfanyl-2-(1H-pyrazol-5-yloxymethyl)phenyl]-5H-tetrazole has a molecular weight of 304.38 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[3-methylsulfanyl-2-(1H-pyrazol-5-yloxymethyl)phenyl]-5H-tetrazole is sourced from PubChem (CID 141428238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).