[3-nitro-4-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylphenyl]-phenylmethanone

C19H17N5O4S — CID 24508498

IUPAC[3-nitro-4-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylphenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1ccc(Sc2nnnn2CC2CCCO2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H17N5O4S/c25-18(13-5-2-1-3-6-13)14-8-9-17(16(11-14)24(26)27)29-19-20-21-22-23(19)12-15-7-4-10-28-15/h1-3,5-6,8-9,11,15H,4,7,10,12H2
InChIKeyADGRAOYVGVRVCB-UHFFFAOYSA-N
MW411.44 g/mol
LogP3.14
Rot. Bonds7

About [3-nitro-4-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylphenyl]-phenylmethanone

[3-nitro-4-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylphenyl]-phenylmethanone (PubChem CID 24508498) has the molecular formula C19H17N5O4S and a molecular weight of 411.44 g/mol. Its IUPAC name is [3-nitro-4-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylphenyl]-phenylmethanone.

Molecular Properties

Compound Name[3-nitro-4-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylphenyl]-phenylmethanone
PubChem CID24508498
Molecular FormulaC19H17N5O4S
Molecular Weight411.44 g/mol
Exact Mass411.10
IUPAC Name[3-nitro-4-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylphenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1ccc(Sc2nnnn2CC2CCCO2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H17N5O4S/c25-18(13-5-2-1-3-6-13)14-8-9-17(16(11-14)24(26)27)29-19-20-21-22-23(19)12-15-7-4-10-28-15/h1-3,5-6,8-9,11,15H,4,7,10,12H2
InChIKeyADGRAOYVGVRVCB-UHFFFAOYSA-N
XLogP3.14
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1-(oxolan-2-ylmethyl)tetrazole
CID 24508487
4-methyl-1-[3-nitro-4-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylphenyl]sulfonylpiperidine
CID 24508502
[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone
CID 55337758
5-nitro-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylpyridine
CID 16605629
3-nitro-N-[[(2R)-oxolan-2-yl]methyl]-4-phenylsulfanylbenzamide
CID 40623896
5-[(2-methyl-3-nitrophenyl)methylsulfanyl]-1-(oxolan-2-ylmethyl)tetrazole
CID 51083221
N-benzyl-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylpropanamide
CID 46640571
N-benzhydryl-N-methyl-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide
CID 46672976
1-(4-benzylpiperazin-4-ium-1-yl)-2-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylethanone
CID 9380044
2-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanyl-1-(4-propan-2-yloxyphenyl)ethanone
CID 52511255
2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanyl-4-phenyl-1,3,5-triazine
CID 166251968
[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-nitro-4-phenylsulfanylbenzoate
CID 3522283

Frequently Asked Questions

What is the IUPAC name of [3-nitro-4-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylphenyl]-phenylmethanone?
The IUPAC name of [3-nitro-4-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylphenyl]-phenylmethanone (CID 24508498) is [3-nitro-4-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylphenyl]-phenylmethanone.
What is the SMILES notation for [3-nitro-4-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylphenyl]-phenylmethanone?
The canonical SMILES for [3-nitro-4-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylphenyl]-phenylmethanone is O=C(c1ccccc1)c1ccc(Sc2nnnn2CC2CCCO2)c([N+](=O)[O-])c1.
What is the InChIKey of [3-nitro-4-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylphenyl]-phenylmethanone?
The InChIKey is ADGRAOYVGVRVCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O4S/c25-18(13-5-2-1-3-6-13)14-8-9-17(16(11-14)24(26)27)29-19-20-21-22-23(19)12-15-7-4-10-28-15/h1-3,5-6,8-9,11,15H,4,7,10,12H2.
What are the key properties of [3-nitro-4-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylphenyl]-phenylmethanone?
[3-nitro-4-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylphenyl]-phenylmethanone has a molecular weight of 411.44 g/mol, XLogP of 3.14, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-nitro-4-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylphenyl]-phenylmethanone is sourced from PubChem (CID 24508498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).