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

C20H21N5O2S — CID 84603086

IUPAC3-[(3-nitrophenyl)methylsulfanyl]-4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole
SMILESO=[N+]([O-])c1cccc(CSc2nnc(CN3CCCC3)n2-c2ccccc2)c1
InChIInChI=1S/C20H21N5O2S/c26-25(27)18-10-6-7-16(13-18)15-28-20-22-21-19(14-23-11-4-5-12-23)24(20)17-8-2-1-3-9-17/h1-3,6-10,13H,4-5,11-12,14-15H2
InChIKeyKOGZMOUONNVBAP-UHFFFAOYSA-N
MW395.49 g/mol
LogP4.06
Rot. Bonds7

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

3-[(3-nitrophenyl)methylsulfanyl]-4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole (PubChem CID 84603086) has the molecular formula C20H21N5O2S and a molecular weight of 395.49 g/mol. Its IUPAC name is 3-[(3-nitrophenyl)methylsulfanyl]-4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[(3-nitrophenyl)methylsulfanyl]-4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole
PubChem CID84603086
Molecular FormulaC20H21N5O2S
Molecular Weight395.49 g/mol
Exact Mass395.14
IUPAC Name3-[(3-nitrophenyl)methylsulfanyl]-4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole
SMILESO=[N+]([O-])c1cccc(CSc2nnc(CN3CCCC3)n2-c2ccccc2)c1
InChIInChI=1S/C20H21N5O2S/c26-25(27)18-10-6-7-16(13-18)15-28-20-22-21-19(14-23-11-4-5-12-23)24(20)17-8-2-1-3-9-17/h1-3,6-10,13H,4-5,11-12,14-15H2
InChIKeyKOGZMOUONNVBAP-UHFFFAOYSA-N
XLogP4.06
TPSA77.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.49
LogP ≤ 54.06
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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Related Compounds

4-[[5-[(3-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]morpholine
CID 126223801
3-[(5-nitrothiophen-3-yl)methylsulfanyl]-4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole
CID 60524448
3-[(2-nitrophenyl)methylsulfanyl]-4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole
CID 51139565
3-nitro-4-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 46645160
4-[[5-[(2-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]morpholine
CID 126216278
3-[(4-nitrophenyl)methylsulfanyl]-5-[5-[5-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]pentyl]-4-phenyl-1,2,4-triazole
CID 14661721
1-[[5-[(2-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]piperidine
CID 30394557
1-[[5-[(2-methylphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]piperidine
CID 112777447
1-[(3-nitrophenyl)methyl]-4-phenylpiperazine
CID 765516
4-benzyl-3-cyclopropyl-5-[(3-nitrophenyl)methylsulfanyl]-1,2,4-triazole
CID 4788379
3-[(1-methylimidazol-2-yl)methylsulfanyl]-4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole
CID 52662315
3-benzyl-4-(4-methoxyphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
CID 1319239

Frequently Asked Questions

What is the IUPAC name of 3-[(3-nitrophenyl)methylsulfanyl]-4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole?
The IUPAC name of 3-[(3-nitrophenyl)methylsulfanyl]-4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole (CID 84603086) is 3-[(3-nitrophenyl)methylsulfanyl]-4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole.
What is the SMILES notation for 3-[(3-nitrophenyl)methylsulfanyl]-4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole?
The canonical SMILES for 3-[(3-nitrophenyl)methylsulfanyl]-4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole is O=[N+]([O-])c1cccc(CSc2nnc(CN3CCCC3)n2-c2ccccc2)c1.
What is the InChIKey of 3-[(3-nitrophenyl)methylsulfanyl]-4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole?
The InChIKey is KOGZMOUONNVBAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2S/c26-25(27)18-10-6-7-16(13-18)15-28-20-22-21-19(14-23-11-4-5-12-23)24(20)17-8-2-1-3-9-17/h1-3,6-10,13H,4-5,11-12,14-15H2.
What are the key properties of 3-[(3-nitrophenyl)methylsulfanyl]-4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole?
3-[(3-nitrophenyl)methylsulfanyl]-4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole has a molecular weight of 395.49 g/mol, XLogP of 4.06, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-nitrophenyl)methylsulfanyl]-4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole is sourced from PubChem (CID 84603086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).