3-[(5-nitrothiophen-3-yl)methylsulfanyl]-4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole

C18H19N5O2S2 — CID 60524448

IUPAC3-[(5-nitrothiophen-3-yl)methylsulfanyl]-4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole
SMILESO=[N+]([O-])c1cc(CSc2nnc(CN3CCCC3)n2-c2ccccc2)cs1
InChIInChI=1S/C18H19N5O2S2/c24-23(25)17-10-14(12-26-17)13-27-18-20-19-16(11-21-8-4-5-9-21)22(18)15-6-2-1-3-7-15/h1-3,6-7,10,12H,4-5,8-9,11,13H2
InChIKeyHZZRYDQERCKOIA-UHFFFAOYSA-N
MW401.52 g/mol
LogP4.13
Rot. Bonds7

About 3-[(5-nitrothiophen-3-yl)methylsulfanyl]-4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole

3-[(5-nitrothiophen-3-yl)methylsulfanyl]-4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole (PubChem CID 60524448) has the molecular formula C18H19N5O2S2 and a molecular weight of 401.52 g/mol. Its IUPAC name is 3-[(5-nitrothiophen-3-yl)methylsulfanyl]-4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[(5-nitrothiophen-3-yl)methylsulfanyl]-4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole
PubChem CID60524448
Molecular FormulaC18H19N5O2S2
Molecular Weight401.52 g/mol
Exact Mass401.10
IUPAC Name3-[(5-nitrothiophen-3-yl)methylsulfanyl]-4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole
SMILESO=[N+]([O-])c1cc(CSc2nnc(CN3CCCC3)n2-c2ccccc2)cs1
InChIInChI=1S/C18H19N5O2S2/c24-23(25)17-10-14(12-26-17)13-27-18-20-19-16(11-21-8-4-5-9-21)22(18)15-6-2-1-3-7-15/h1-3,6-7,10,12H,4-5,8-9,11,13H2
InChIKeyHZZRYDQERCKOIA-UHFFFAOYSA-N
XLogP4.13
TPSA77.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.52
LogP ≤ 54.13
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-nitrothiophen-3-yl)methylsulfanyl]-4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole?
The IUPAC name of 3-[(5-nitrothiophen-3-yl)methylsulfanyl]-4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole (CID 60524448) is 3-[(5-nitrothiophen-3-yl)methylsulfanyl]-4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole.
What is the SMILES notation for 3-[(5-nitrothiophen-3-yl)methylsulfanyl]-4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole?
The canonical SMILES for 3-[(5-nitrothiophen-3-yl)methylsulfanyl]-4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole is O=[N+]([O-])c1cc(CSc2nnc(CN3CCCC3)n2-c2ccccc2)cs1.
What is the InChIKey of 3-[(5-nitrothiophen-3-yl)methylsulfanyl]-4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole?
The InChIKey is HZZRYDQERCKOIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O2S2/c24-23(25)17-10-14(12-26-17)13-27-18-20-19-16(11-21-8-4-5-9-21)22(18)15-6-2-1-3-7-15/h1-3,6-7,10,12H,4-5,8-9,11,13H2.
What are the key properties of 3-[(5-nitrothiophen-3-yl)methylsulfanyl]-4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole?
3-[(5-nitrothiophen-3-yl)methylsulfanyl]-4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole has a molecular weight of 401.52 g/mol, XLogP of 4.13, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-nitrothiophen-3-yl)methylsulfanyl]-4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole is sourced from PubChem (CID 60524448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).