3-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-4-nitrobenzonitrile

C12H9N5O2S — CID 133464096

IUPAC3-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-4-nitrobenzonitrile
SMILESN#Cc1ccc([N+](=O)[O-])c(Sc2n[nH]c(C3CC3)n2)c1
InChIInChI=1S/C12H9N5O2S/c13-6-7-1-4-9(17(18)19)10(5-7)20-12-14-11(15-16-12)8-2-3-8/h1,4-5,8H,2-3H2,(H,14,15,16)
InChIKeyWNDUYIXMFUGKBN-UHFFFAOYSA-N
MW287.30 g/mol
LogP2.61
Rot. Bonds4

About 3-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-4-nitrobenzonitrile

3-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-4-nitrobenzonitrile (PubChem CID 133464096) has the molecular formula C12H9N5O2S and a molecular weight of 287.30 g/mol. Its IUPAC name is 3-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-4-nitrobenzonitrile.

Molecular Properties

Compound Name3-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-4-nitrobenzonitrile
PubChem CID133464096
Molecular FormulaC12H9N5O2S
Molecular Weight287.30 g/mol
Exact Mass287.05
IUPAC Name3-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-4-nitrobenzonitrile
SMILESN#Cc1ccc([N+](=O)[O-])c(Sc2n[nH]c(C3CC3)n2)c1
InChIInChI=1S/C12H9N5O2S/c13-6-7-1-4-9(17(18)19)10(5-7)20-12-14-11(15-16-12)8-2-3-8/h1,4-5,8H,2-3H2,(H,14,15,16)
InChIKeyWNDUYIXMFUGKBN-UHFFFAOYSA-N
XLogP2.61
TPSA108.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.30
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

4-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 24607447
3-[[4-methyl-5-[(3R)-piperidin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]-4-nitrobenzonitrile
CID 125137965
3-(3,4-difluorophenyl)sulfanyl-4-nitrobenzonitrile
CID 133477815
3-(2,5-difluorophenyl)sulfanyl-4-nitrobenzonitrile
CID 133478494
4-nitro-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]benzonitrile
CID 133478727
N-(2-chloro-5-nitrophenyl)-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 16587041
3-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
CID 61346090
4-nitro-3-(1-propan-2-yltetrazol-5-yl)sulfanylbenzonitrile
CID 133478602
3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-4-nitrobenzonitrile
CID 133478355
4-nitro-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]benzonitrile
CID 133478360
4-cyano-2-nitrobenzenesulfinic acid
CID 165449916
4-[(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-3-nitrobenzonitrile
CID 3471707

Frequently Asked Questions

What is the IUPAC name of 3-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-4-nitrobenzonitrile?
The IUPAC name of 3-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-4-nitrobenzonitrile (CID 133464096) is 3-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-4-nitrobenzonitrile.
What is the SMILES notation for 3-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-4-nitrobenzonitrile?
The canonical SMILES for 3-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-4-nitrobenzonitrile is N#Cc1ccc([N+](=O)[O-])c(Sc2n[nH]c(C3CC3)n2)c1.
What is the InChIKey of 3-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-4-nitrobenzonitrile?
The InChIKey is WNDUYIXMFUGKBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N5O2S/c13-6-7-1-4-9(17(18)19)10(5-7)20-12-14-11(15-16-12)8-2-3-8/h1,4-5,8H,2-3H2,(H,14,15,16).
What are the key properties of 3-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-4-nitrobenzonitrile?
3-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-4-nitrobenzonitrile has a molecular weight of 287.30 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-4-nitrobenzonitrile is sourced from PubChem (CID 133464096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).