[1-[3-(dimethylamino)propyl]tetrazol-5-yl]sulfanylmethyl hydrogen carbonate

C8H15N5O3S — CID 70441241

IUPAC[1-[3-(dimethylamino)propyl]tetrazol-5-yl]sulfanylmethyl hydrogen carbonate
SMILESCN(C)CCCn1nnnc1SCOC(=O)O
InChIInChI=1S/C8H15N5O3S/c1-12(2)4-3-5-13-7(9-10-11-13)17-6-16-8(14)15/h3-6H2,1-2H3,(H,14,15)
InChIKeyXTTQBDFONJCXOM-UHFFFAOYSA-N
MW261.31 g/mol
LogP0.37
Rot. Bonds7

About [1-[3-(dimethylamino)propyl]tetrazol-5-yl]sulfanylmethyl hydrogen carbonate

[1-[3-(dimethylamino)propyl]tetrazol-5-yl]sulfanylmethyl hydrogen carbonate (PubChem CID 70441241) has the molecular formula C8H15N5O3S and a molecular weight of 261.31 g/mol. Its IUPAC name is [1-[3-(dimethylamino)propyl]tetrazol-5-yl]sulfanylmethyl hydrogen carbonate.

Molecular Properties

Compound Name[1-[3-(dimethylamino)propyl]tetrazol-5-yl]sulfanylmethyl hydrogen carbonate
PubChem CID70441241
Molecular FormulaC8H15N5O3S
Molecular Weight261.31 g/mol
Exact Mass261.09
IUPAC Name[1-[3-(dimethylamino)propyl]tetrazol-5-yl]sulfanylmethyl hydrogen carbonate
SMILESCN(C)CCCn1nnnc1SCOC(=O)O
InChIInChI=1S/C8H15N5O3S/c1-12(2)4-3-5-13-7(9-10-11-13)17-6-16-8(14)15/h3-6H2,1-2H3,(H,14,15)
InChIKeyXTTQBDFONJCXOM-UHFFFAOYSA-N
XLogP0.37
TPSA93.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.31
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[3-(dimethylamino)propyl]tetrazol-5-yl]sulfanylmethyl hydrogen carbonate?
The IUPAC name of [1-[3-(dimethylamino)propyl]tetrazol-5-yl]sulfanylmethyl hydrogen carbonate (CID 70441241) is [1-[3-(dimethylamino)propyl]tetrazol-5-yl]sulfanylmethyl hydrogen carbonate.
What is the SMILES notation for [1-[3-(dimethylamino)propyl]tetrazol-5-yl]sulfanylmethyl hydrogen carbonate?
The canonical SMILES for [1-[3-(dimethylamino)propyl]tetrazol-5-yl]sulfanylmethyl hydrogen carbonate is CN(C)CCCn1nnnc1SCOC(=O)O.
What is the InChIKey of [1-[3-(dimethylamino)propyl]tetrazol-5-yl]sulfanylmethyl hydrogen carbonate?
The InChIKey is XTTQBDFONJCXOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N5O3S/c1-12(2)4-3-5-13-7(9-10-11-13)17-6-16-8(14)15/h3-6H2,1-2H3,(H,14,15).
What are the key properties of [1-[3-(dimethylamino)propyl]tetrazol-5-yl]sulfanylmethyl hydrogen carbonate?
[1-[3-(dimethylamino)propyl]tetrazol-5-yl]sulfanylmethyl hydrogen carbonate has a molecular weight of 261.31 g/mol, XLogP of 0.37, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(dimethylamino)propyl]tetrazol-5-yl]sulfanylmethyl hydrogen carbonate is sourced from PubChem (CID 70441241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).