4-nitro-3-(1-propan-2-yltetrazol-5-yl)sulfanylbenzonitrile

C11H10N6O2S — CID 133478602

IUPAC4-nitro-3-(1-propan-2-yltetrazol-5-yl)sulfanylbenzonitrile
SMILESCC(C)n1nnnc1Sc1cc(C#N)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H10N6O2S/c1-7(2)16-11(13-14-15-16)20-10-5-8(6-12)3-4-9(10)17(18)19/h3-5,7H,1-2H3
InChIKeyJNLHVRJZIJVATF-UHFFFAOYSA-N
MW290.31 g/mol
LogP2.19
Rot. Bonds4

About 4-nitro-3-(1-propan-2-yltetrazol-5-yl)sulfanylbenzonitrile

4-nitro-3-(1-propan-2-yltetrazol-5-yl)sulfanylbenzonitrile (PubChem CID 133478602) has the molecular formula C11H10N6O2S and a molecular weight of 290.31 g/mol. Its IUPAC name is 4-nitro-3-(1-propan-2-yltetrazol-5-yl)sulfanylbenzonitrile.

Molecular Properties

Compound Name4-nitro-3-(1-propan-2-yltetrazol-5-yl)sulfanylbenzonitrile
PubChem CID133478602
Molecular FormulaC11H10N6O2S
Molecular Weight290.31 g/mol
Exact Mass290.06
IUPAC Name4-nitro-3-(1-propan-2-yltetrazol-5-yl)sulfanylbenzonitrile
SMILESCC(C)n1nnnc1Sc1cc(C#N)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H10N6O2S/c1-7(2)16-11(13-14-15-16)20-10-5-8(6-12)3-4-9(10)17(18)19/h3-5,7H,1-2H3
InChIKeyJNLHVRJZIJVATF-UHFFFAOYSA-N
XLogP2.19
TPSA110.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

3-(3,4-difluorophenyl)sulfanyl-4-nitrobenzonitrile
CID 133477815
1-[3-nitro-4-(1-propan-2-yltetrazol-5-yl)sulfanylphenyl]sulfonylazepane
CID 24508543
3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-4-nitrobenzonitrile
CID 133478355
3-[[4-methyl-5-[(3R)-piperidin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]-4-nitrobenzonitrile
CID 125137965
3-(2,5-difluorophenyl)sulfanyl-4-nitrobenzonitrile
CID 133478494
4-nitro-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]benzonitrile
CID 133478360
4-nitro-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]benzonitrile
CID 133478727
3-nitro-2-(1-propan-2-yltetrazol-5-yl)sulfanylimidazo[1,2-a]pyridine
CID 18095953
3-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-4-nitrobenzonitrile
CID 133464096
2-(5-cyano-2-nitrophenyl)sulfanylbutanoic acid
CID 105354884
N-(2-methyl-5-nitrophenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide
CID 27139065
4-nitro-3-[1-(2H-tetrazol-5-yl)ethylamino]benzonitrile
CID 104713608

Frequently Asked Questions

What is the IUPAC name of 4-nitro-3-(1-propan-2-yltetrazol-5-yl)sulfanylbenzonitrile?
The IUPAC name of 4-nitro-3-(1-propan-2-yltetrazol-5-yl)sulfanylbenzonitrile (CID 133478602) is 4-nitro-3-(1-propan-2-yltetrazol-5-yl)sulfanylbenzonitrile.
What is the SMILES notation for 4-nitro-3-(1-propan-2-yltetrazol-5-yl)sulfanylbenzonitrile?
The canonical SMILES for 4-nitro-3-(1-propan-2-yltetrazol-5-yl)sulfanylbenzonitrile is CC(C)n1nnnc1Sc1cc(C#N)ccc1[N+](=O)[O-].
What is the InChIKey of 4-nitro-3-(1-propan-2-yltetrazol-5-yl)sulfanylbenzonitrile?
The InChIKey is JNLHVRJZIJVATF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N6O2S/c1-7(2)16-11(13-14-15-16)20-10-5-8(6-12)3-4-9(10)17(18)19/h3-5,7H,1-2H3.
What are the key properties of 4-nitro-3-(1-propan-2-yltetrazol-5-yl)sulfanylbenzonitrile?
4-nitro-3-(1-propan-2-yltetrazol-5-yl)sulfanylbenzonitrile has a molecular weight of 290.31 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-3-(1-propan-2-yltetrazol-5-yl)sulfanylbenzonitrile is sourced from PubChem (CID 133478602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).