2-[[4-(2-methoxyethyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile

C13H13N5O3S — CID 3228134

IUPAC2-[[4-(2-methoxyethyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
SMILESCOCCn1c(SCC#N)nnc1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H13N5O3S/c1-21-8-7-17-12(15-16-13(17)22-9-6-14)10-2-4-11(5-3-10)18(19)20/h2-5H,7-9H2,1H3
InChIKeyWEJYQNKZLSMHTL-UHFFFAOYSA-N
MW319.35 g/mol
LogP2.12
Rot. Bonds7

About 2-[[4-(2-methoxyethyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile

2-[[4-(2-methoxyethyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile (PubChem CID 3228134) has the molecular formula C13H13N5O3S and a molecular weight of 319.35 g/mol. Its IUPAC name is 2-[[4-(2-methoxyethyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile.

Molecular Properties

Compound Name2-[[4-(2-methoxyethyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
PubChem CID3228134
Molecular FormulaC13H13N5O3S
Molecular Weight319.35 g/mol
Exact Mass319.07
IUPAC Name2-[[4-(2-methoxyethyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
SMILESCOCCn1c(SCC#N)nnc1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H13N5O3S/c1-21-8-7-17-12(15-16-13(17)22-9-6-14)10-2-4-11(5-3-10)18(19)20/h2-5H,7-9H2,1H3
InChIKeyWEJYQNKZLSMHTL-UHFFFAOYSA-N
XLogP2.12
TPSA106.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.35
LogP ≤ 52.12
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'}

Analyze 2-[[4-(2-methoxyethyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-methoxyethyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile?
The IUPAC name of 2-[[4-(2-methoxyethyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile (CID 3228134) is 2-[[4-(2-methoxyethyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile.
What is the SMILES notation for 2-[[4-(2-methoxyethyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile?
The canonical SMILES for 2-[[4-(2-methoxyethyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile is COCCn1c(SCC#N)nnc1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[[4-(2-methoxyethyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile?
The InChIKey is WEJYQNKZLSMHTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O3S/c1-21-8-7-17-12(15-16-13(17)22-9-6-14)10-2-4-11(5-3-10)18(19)20/h2-5H,7-9H2,1H3.
What are the key properties of 2-[[4-(2-methoxyethyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile?
2-[[4-(2-methoxyethyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile has a molecular weight of 319.35 g/mol, XLogP of 2.12, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-methoxyethyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile is sourced from PubChem (CID 3228134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).