2-nitro-4-[(4-pentyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile

C18H17N5O2S2 — CID 44529006

IUPAC2-nitro-4-[(4-pentyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
SMILESCCCCCn1c(Sc2ccc(C#N)c([N+](=O)[O-])c2)nnc1-c1cccs1
InChIInChI=1S/C18H17N5O2S2/c1-2-3-4-9-22-17(16-6-5-10-26-16)20-21-18(22)27-14-8-7-13(12-19)15(11-14)23(24)25/h5-8,10-11H,2-4,9H2,1H3
InChIKeyHOGXWTNOUDNMJS-UHFFFAOYSA-N
MW399.50 g/mol
LogP5.13
Rot. Bonds8

About 2-nitro-4-[(4-pentyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile

2-nitro-4-[(4-pentyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile (PubChem CID 44529006) has the molecular formula C18H17N5O2S2 and a molecular weight of 399.50 g/mol. Its IUPAC name is 2-nitro-4-[(4-pentyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile.

Molecular Properties

Compound Name2-nitro-4-[(4-pentyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
PubChem CID44529006
Molecular FormulaC18H17N5O2S2
Molecular Weight399.50 g/mol
Exact Mass399.08
IUPAC Name2-nitro-4-[(4-pentyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
SMILESCCCCCn1c(Sc2ccc(C#N)c([N+](=O)[O-])c2)nnc1-c1cccs1
InChIInChI=1S/C18H17N5O2S2/c1-2-3-4-9-22-17(16-6-5-10-26-16)20-21-18(22)27-14-8-7-13(12-19)15(11-14)23(24)25/h5-8,10-11H,2-4,9H2,1H3
InChIKeyHOGXWTNOUDNMJS-UHFFFAOYSA-N
XLogP5.13
TPSA97.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.50
LogP ≤ 55.13
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 2-nitro-4-[(4-pentyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile?
The IUPAC name of 2-nitro-4-[(4-pentyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile (CID 44529006) is 2-nitro-4-[(4-pentyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile.
What is the SMILES notation for 2-nitro-4-[(4-pentyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile?
The canonical SMILES for 2-nitro-4-[(4-pentyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile is CCCCCn1c(Sc2ccc(C#N)c([N+](=O)[O-])c2)nnc1-c1cccs1.
What is the InChIKey of 2-nitro-4-[(4-pentyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile?
The InChIKey is HOGXWTNOUDNMJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O2S2/c1-2-3-4-9-22-17(16-6-5-10-26-16)20-21-18(22)27-14-8-7-13(12-19)15(11-14)23(24)25/h5-8,10-11H,2-4,9H2,1H3.
What are the key properties of 2-nitro-4-[(4-pentyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile?
2-nitro-4-[(4-pentyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile has a molecular weight of 399.50 g/mol, XLogP of 5.13, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-4-[(4-pentyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile is sourced from PubChem (CID 44529006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).