2-nitro-5-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile

C12H11N5O3S — CID 115501647

IUPAC2-nitro-5-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
SMILESCC(C)n1c(Sc2ccc([N+](=O)[O-])c(C#N)c2)n[nH]c1=O
InChIInChI=1S/C12H11N5O3S/c1-7(2)16-11(18)14-15-12(16)21-9-3-4-10(17(19)20)8(5-9)6-13/h3-5,7H,1-2H3,(H,14,18)
InChIKeyQTZIOOUKIYHMHR-UHFFFAOYSA-N
MW305.32 g/mol
LogP2.08
Rot. Bonds4

About 2-nitro-5-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile

2-nitro-5-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile (PubChem CID 115501647) has the molecular formula C12H11N5O3S and a molecular weight of 305.32 g/mol. Its IUPAC name is 2-nitro-5-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile.

Molecular Properties

Compound Name2-nitro-5-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
PubChem CID115501647
Molecular FormulaC12H11N5O3S
Molecular Weight305.32 g/mol
Exact Mass305.06
IUPAC Name2-nitro-5-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
SMILESCC(C)n1c(Sc2ccc([N+](=O)[O-])c(C#N)c2)n[nH]c1=O
InChIInChI=1S/C12H11N5O3S/c1-7(2)16-11(18)14-15-12(16)21-9-3-4-10(17(19)20)8(5-9)6-13/h3-5,7H,1-2H3,(H,14,18)
InChIKeyQTZIOOUKIYHMHR-UHFFFAOYSA-N
XLogP2.08
TPSA117.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.32
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

2-amino-5-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
CID 115500082
2-amino-3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
CID 104717565
2-methyl-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzaldehyde
CID 63802057
4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzaldehyde
CID 63802722
3-[4-[(1R)-1-hydroxyethyl]phenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 55240053
3-[4-(hydroxymethyl)phenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 55240242
5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-nitrobenzoic acid
CID 60702191
3-amino-6-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carbonitrile
CID 103470920
3-[4-(2-aminopropyl)-3-methylphenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 63818493
3-(4-amino-3-propan-2-yloxyphenyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 83005761
2-chloro-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzoic acid
CID 62947769
2-amino-5-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
CID 113324164

Frequently Asked Questions

What is the IUPAC name of 2-nitro-5-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile?
The IUPAC name of 2-nitro-5-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile (CID 115501647) is 2-nitro-5-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile.
What is the SMILES notation for 2-nitro-5-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile?
The canonical SMILES for 2-nitro-5-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile is CC(C)n1c(Sc2ccc([N+](=O)[O-])c(C#N)c2)n[nH]c1=O.
What is the InChIKey of 2-nitro-5-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile?
The InChIKey is QTZIOOUKIYHMHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5O3S/c1-7(2)16-11(18)14-15-12(16)21-9-3-4-10(17(19)20)8(5-9)6-13/h3-5,7H,1-2H3,(H,14,18).
What are the key properties of 2-nitro-5-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile?
2-nitro-5-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile has a molecular weight of 305.32 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-5-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile is sourced from PubChem (CID 115501647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).