4-[(4-hexyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-nitrobenzonitrile

C19H19N5O2S2 — CID 44529007

IUPAC4-[(4-hexyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-nitrobenzonitrile
SMILESCCCCCCn1c(Sc2ccc(C#N)c([N+](=O)[O-])c2)nnc1-c1cccs1
InChIInChI=1S/C19H19N5O2S2/c1-2-3-4-5-10-23-18(17-7-6-11-27-17)21-22-19(23)28-15-9-8-14(13-20)16(12-15)24(25)26/h6-9,11-12H,2-5,10H2,1H3
InChIKeyFUTSXYWTTLOJPS-UHFFFAOYSA-N
MW413.53 g/mol
LogP5.52
Rot. Bonds9

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

4-[(4-hexyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-nitrobenzonitrile (PubChem CID 44529007) has the molecular formula C19H19N5O2S2 and a molecular weight of 413.53 g/mol. Its IUPAC name is 4-[(4-hexyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-nitrobenzonitrile.

Molecular Properties

Compound Name4-[(4-hexyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-nitrobenzonitrile
PubChem CID44529007
Molecular FormulaC19H19N5O2S2
Molecular Weight413.53 g/mol
Exact Mass413.10
IUPAC Name4-[(4-hexyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-nitrobenzonitrile
SMILESCCCCCCn1c(Sc2ccc(C#N)c([N+](=O)[O-])c2)nnc1-c1cccs1
InChIInChI=1S/C19H19N5O2S2/c1-2-3-4-5-10-23-18(17-7-6-11-27-17)21-22-19(23)28-15-9-8-14(13-20)16(12-15)24(25)26/h6-9,11-12H,2-5,10H2,1H3
InChIKeyFUTSXYWTTLOJPS-UHFFFAOYSA-N
XLogP5.52
TPSA97.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.53
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-hexyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-nitrobenzonitrile?
The IUPAC name of 4-[(4-hexyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-nitrobenzonitrile (CID 44529007) is 4-[(4-hexyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-nitrobenzonitrile.
What is the SMILES notation for 4-[(4-hexyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-nitrobenzonitrile?
The canonical SMILES for 4-[(4-hexyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-nitrobenzonitrile is CCCCCCn1c(Sc2ccc(C#N)c([N+](=O)[O-])c2)nnc1-c1cccs1.
What is the InChIKey of 4-[(4-hexyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-nitrobenzonitrile?
The InChIKey is FUTSXYWTTLOJPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O2S2/c1-2-3-4-5-10-23-18(17-7-6-11-27-17)21-22-19(23)28-15-9-8-14(13-20)16(12-15)24(25)26/h6-9,11-12H,2-5,10H2,1H3.
What are the key properties of 4-[(4-hexyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-nitrobenzonitrile?
4-[(4-hexyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-nitrobenzonitrile has a molecular weight of 413.53 g/mol, XLogP of 5.52, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-hexyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-nitrobenzonitrile is sourced from PubChem (CID 44529007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).