[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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Related Compounds

[1-[3-(dimethylamino)propyl]tetrazol-5-yl]sulfanylmethylcarbamic acid
CID 54203893
2-[1-[3-(dimethylamino)propyl]tetrazol-5-yl]sulfanylacetaldehyde
CID 173388790
2-[1-[3-[methyl(propan-2-yl)amino]propyl]tetrazol-5-yl]sulfanylacetic acid
CID 114139243
2-[5-[2-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylethylsulfanyl]tetrazol-1-yl]acetic acid
CID 56983415
2-[1-[3-(diethylamino)propyl]tetrazol-5-yl]sulfanylacetic acid
CID 29070562
2-[5-[2-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylethylsulfanyl]tetrazol-1-yl]-N,N-dimethylethanamine
CID 146534466
N,N-dimethyl-2-[5-(methylsulfanylmethylsulfanyl)tetrazol-1-yl]ethanamine
CID 146534310
2-[5-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]disulfanyl]tetrazol-1-yl]-N,N-dimethylethanamine
CID 144687362
N,N-dimethyl-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride
CID 44665530
N-[2-[5-[3-(dimethylamino)propylsulfanyl]tetrazol-1-yl]ethyl]-2-methylpropan-1-amine
CID 114526814
ethyl 1-[3-(dimethylamino)propyl]-5-propyltriazole-4-carboxylate
CID 103106072
3-[1-[3-(dimethylamino)propyl]tetrazol-5-yl]aniline
CID 82228486

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).