[1-oxo-1-(2H-tetrazol-5-ylmethylamino)propan-2-yl] N-phenylcarbamate

C12H14N6O3 — CID 166386432

IUPAC[1-oxo-1-(2H-tetrazol-5-ylmethylamino)propan-2-yl] N-phenylcarbamate
SMILESCC(OC(=O)Nc1ccccc1)C(=O)NCc1nn[nH]n1
InChIInChI=1S/C12H14N6O3/c1-8(11(19)13-7-10-15-17-18-16-10)21-12(20)14-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,13,19)(H,14,20)(H,15,16,17,18)
InChIKeyQIUOHWMDCMBNRO-UHFFFAOYSA-N
MW290.28 g/mol
LogP0.45
Rot. Bonds5

About [1-oxo-1-(2H-tetrazol-5-ylmethylamino)propan-2-yl] N-phenylcarbamate

[1-oxo-1-(2H-tetrazol-5-ylmethylamino)propan-2-yl] N-phenylcarbamate (PubChem CID 166386432) has the molecular formula C12H14N6O3 and a molecular weight of 290.28 g/mol. Its IUPAC name is [1-oxo-1-(2H-tetrazol-5-ylmethylamino)propan-2-yl] N-phenylcarbamate.

Molecular Properties

Compound Name[1-oxo-1-(2H-tetrazol-5-ylmethylamino)propan-2-yl] N-phenylcarbamate
PubChem CID166386432
Molecular FormulaC12H14N6O3
Molecular Weight290.28 g/mol
Exact Mass290.11
IUPAC Name[1-oxo-1-(2H-tetrazol-5-ylmethylamino)propan-2-yl] N-phenylcarbamate
SMILESCC(OC(=O)Nc1ccccc1)C(=O)NCc1nn[nH]n1
InChIInChI=1S/C12H14N6O3/c1-8(11(19)13-7-10-15-17-18-16-10)21-12(20)14-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,13,19)(H,14,20)(H,15,16,17,18)
InChIKeyQIUOHWMDCMBNRO-UHFFFAOYSA-N
XLogP0.45
TPSA121.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(2H-tetrazol-5-ylmethylamino)propan-2-yl] N-phenylcarbamate?
The IUPAC name of [1-oxo-1-(2H-tetrazol-5-ylmethylamino)propan-2-yl] N-phenylcarbamate (CID 166386432) is [1-oxo-1-(2H-tetrazol-5-ylmethylamino)propan-2-yl] N-phenylcarbamate.
What is the SMILES notation for [1-oxo-1-(2H-tetrazol-5-ylmethylamino)propan-2-yl] N-phenylcarbamate?
The canonical SMILES for [1-oxo-1-(2H-tetrazol-5-ylmethylamino)propan-2-yl] N-phenylcarbamate is CC(OC(=O)Nc1ccccc1)C(=O)NCc1nn[nH]n1.
What is the InChIKey of [1-oxo-1-(2H-tetrazol-5-ylmethylamino)propan-2-yl] N-phenylcarbamate?
The InChIKey is QIUOHWMDCMBNRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N6O3/c1-8(11(19)13-7-10-15-17-18-16-10)21-12(20)14-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,13,19)(H,14,20)(H,15,16,17,18).
What are the key properties of [1-oxo-1-(2H-tetrazol-5-ylmethylamino)propan-2-yl] N-phenylcarbamate?
[1-oxo-1-(2H-tetrazol-5-ylmethylamino)propan-2-yl] N-phenylcarbamate has a molecular weight of 290.28 g/mol, XLogP of 0.45, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(2H-tetrazol-5-ylmethylamino)propan-2-yl] N-phenylcarbamate is sourced from PubChem (CID 166386432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).