1-benzyl-N-[(1,1-dioxothian-3-yl)methyl]tetrazol-5-amine

C14H19N5O2S — CID 139019384

IUPAC1-benzyl-N-[(1,1-dioxothian-3-yl)methyl]tetrazol-5-amine
SMILESO=S1(=O)CCCC(CNc2nnnn2Cc2ccccc2)C1
InChIInChI=1S/C14H19N5O2S/c20-22(21)8-4-7-13(11-22)9-15-14-16-17-18-19(14)10-12-5-2-1-3-6-12/h1-3,5-6,13H,4,7-11H2,(H,15,16,18)
InChIKeyZUBMYLFANSCNQD-UHFFFAOYSA-N
MW321.41 g/mol
LogP0.96
Rot. Bonds5

About 1-benzyl-N-[(1,1-dioxothian-3-yl)methyl]tetrazol-5-amine

1-benzyl-N-[(1,1-dioxothian-3-yl)methyl]tetrazol-5-amine (PubChem CID 139019384) has the molecular formula C14H19N5O2S and a molecular weight of 321.41 g/mol. Its IUPAC name is 1-benzyl-N-[(1,1-dioxothian-3-yl)methyl]tetrazol-5-amine.

Molecular Properties

Compound Name1-benzyl-N-[(1,1-dioxothian-3-yl)methyl]tetrazol-5-amine
PubChem CID139019384
Molecular FormulaC14H19N5O2S
Molecular Weight321.41 g/mol
Exact Mass321.13
IUPAC Name1-benzyl-N-[(1,1-dioxothian-3-yl)methyl]tetrazol-5-amine
SMILESO=S1(=O)CCCC(CNc2nnnn2Cc2ccccc2)C1
InChIInChI=1S/C14H19N5O2S/c20-22(21)8-4-7-13(11-22)9-15-14-16-17-18-19(14)10-12-5-2-1-3-6-12/h1-3,5-6,13H,4,7-11H2,(H,15,16,18)
InChIKeyZUBMYLFANSCNQD-UHFFFAOYSA-N
XLogP0.96
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.41
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[(1,1-dioxothian-3-yl)methyl]tetrazol-5-amine?
The IUPAC name of 1-benzyl-N-[(1,1-dioxothian-3-yl)methyl]tetrazol-5-amine (CID 139019384) is 1-benzyl-N-[(1,1-dioxothian-3-yl)methyl]tetrazol-5-amine.
What is the SMILES notation for 1-benzyl-N-[(1,1-dioxothian-3-yl)methyl]tetrazol-5-amine?
The canonical SMILES for 1-benzyl-N-[(1,1-dioxothian-3-yl)methyl]tetrazol-5-amine is O=S1(=O)CCCC(CNc2nnnn2Cc2ccccc2)C1.
What is the InChIKey of 1-benzyl-N-[(1,1-dioxothian-3-yl)methyl]tetrazol-5-amine?
The InChIKey is ZUBMYLFANSCNQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O2S/c20-22(21)8-4-7-13(11-22)9-15-14-16-17-18-19(14)10-12-5-2-1-3-6-12/h1-3,5-6,13H,4,7-11H2,(H,15,16,18).
What are the key properties of 1-benzyl-N-[(1,1-dioxothian-3-yl)methyl]tetrazol-5-amine?
1-benzyl-N-[(1,1-dioxothian-3-yl)methyl]tetrazol-5-amine has a molecular weight of 321.41 g/mol, XLogP of 0.96, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[(1,1-dioxothian-3-yl)methyl]tetrazol-5-amine is sourced from PubChem (CID 139019384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).