2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyridine

C20H15N5O2S — CID 2920763

IUPAC2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyridine
SMILESO=[N+]([O-])c1ccc(Sc2nnc(Cc3ccccc3)n2-c2ccccc2)nc1
InChIInChI=1S/C20H15N5O2S/c26-25(27)17-11-12-19(21-14-17)28-20-23-22-18(13-15-7-3-1-4-8-15)24(20)16-9-5-2-6-10-16/h1-12,14H,13H2
InChIKeyGTCMNFIOIIKYCC-UHFFFAOYSA-N
MW389.44 g/mol
LogP4.31
Rot. Bonds6

About 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyridine

2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyridine (PubChem CID 2920763) has the molecular formula C20H15N5O2S and a molecular weight of 389.44 g/mol. Its IUPAC name is 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyridine.

Molecular Properties

Compound Name2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyridine
PubChem CID2920763
Molecular FormulaC20H15N5O2S
Molecular Weight389.44 g/mol
Exact Mass389.09
IUPAC Name2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyridine
SMILESO=[N+]([O-])c1ccc(Sc2nnc(Cc3ccccc3)n2-c2ccccc2)nc1
InChIInChI=1S/C20H15N5O2S/c26-25(27)17-11-12-19(21-14-17)28-20-23-22-18(13-15-7-3-1-4-8-15)24(20)16-9-5-2-6-10-16/h1-12,14H,13H2
InChIKeyGTCMNFIOIIKYCC-UHFFFAOYSA-N
XLogP4.31
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.44
LogP ≤ 54.31
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyridine?
The IUPAC name of 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyridine (CID 2920763) is 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyridine.
What is the SMILES notation for 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyridine?
The canonical SMILES for 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyridine is O=[N+]([O-])c1ccc(Sc2nnc(Cc3ccccc3)n2-c2ccccc2)nc1.
What is the InChIKey of 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyridine?
The InChIKey is GTCMNFIOIIKYCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N5O2S/c26-25(27)17-11-12-19(21-14-17)28-20-23-22-18(13-15-7-3-1-4-8-15)24(20)16-9-5-2-6-10-16/h1-12,14H,13H2.
What are the key properties of 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyridine?
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyridine has a molecular weight of 389.44 g/mol, XLogP of 4.31, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyridine is sourced from PubChem (CID 2920763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).