2-[[5-(4-tert-butylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine

C17H17N5O2S — CID 28754139

IUPAC2-[[5-(4-tert-butylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine
SMILESCC(C)(C)c1ccc(-c2nc(Sc3ccc([N+](=O)[O-])cn3)n[nH]2)cc1
InChIInChI=1S/C17H17N5O2S/c1-17(2,3)12-6-4-11(5-7-12)15-19-16(21-20-15)25-14-9-8-13(10-18-14)22(23)24/h4-10H,1-3H3,(H,19,20,21)
InChIKeyUCLZLQCVBKXRAT-UHFFFAOYSA-N
MW355.42 g/mol
LogP4.22
Rot. Bonds4

About 2-[[5-(4-tert-butylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine

2-[[5-(4-tert-butylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine (PubChem CID 28754139) has the molecular formula C17H17N5O2S and a molecular weight of 355.42 g/mol. Its IUPAC name is 2-[[5-(4-tert-butylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine.

Molecular Properties

Compound Name2-[[5-(4-tert-butylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine
PubChem CID28754139
Molecular FormulaC17H17N5O2S
Molecular Weight355.42 g/mol
Exact Mass355.11
IUPAC Name2-[[5-(4-tert-butylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine
SMILESCC(C)(C)c1ccc(-c2nc(Sc3ccc([N+](=O)[O-])cn3)n[nH]2)cc1
InChIInChI=1S/C17H17N5O2S/c1-17(2,3)12-6-4-11(5-7-12)15-19-16(21-20-15)25-14-9-8-13(10-18-14)22(23)24/h4-10H,1-3H3,(H,19,20,21)
InChIKeyUCLZLQCVBKXRAT-UHFFFAOYSA-N
XLogP4.22
TPSA97.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-(4-methylphenyl)sulfanyl-5-nitropyridine
CID 2800116
2-[(1-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyridine
CID 15141761
ethane;2-methylsulfanyl-5-nitropyridine
CID 142860412
2-[[5-[(4-tert-butylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine
CID 2921501
3-(4-methylphenyl)-5-(4-nitrophenyl)-1H-1,2,4-triazole
CID 135461909
5-tert-butyl-2-(4-nitrophenyl)-1H-imidazole
CID 90705993
N-benzhydryl-2-[[5-(4-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4963035
2-[(5-nitro-2-pyridinyl)sulfanyl]-4-phenyl-1,3-thiazole
CID 31246665
4-[3-(3-methyl-5-nitroimidazol-4-yl)sulfanyl-1H-1,2,4-triazol-5-yl]pyridine
CID 25369450
2-(4-nitrophenyl)-5-[(1S)-1-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3,4-oxadiazole
CID 7715395
2-[(5-nitro-2-pyridinyl)sulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 16618002
3-[3-[(4-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]pyridine
CID 132894059

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-tert-butylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine?
The IUPAC name of 2-[[5-(4-tert-butylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine (CID 28754139) is 2-[[5-(4-tert-butylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine.
What is the SMILES notation for 2-[[5-(4-tert-butylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine?
The canonical SMILES for 2-[[5-(4-tert-butylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine is CC(C)(C)c1ccc(-c2nc(Sc3ccc([N+](=O)[O-])cn3)n[nH]2)cc1.
What is the InChIKey of 2-[[5-(4-tert-butylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine?
The InChIKey is UCLZLQCVBKXRAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O2S/c1-17(2,3)12-6-4-11(5-7-12)15-19-16(21-20-15)25-14-9-8-13(10-18-14)22(23)24/h4-10H,1-3H3,(H,19,20,21).
What are the key properties of 2-[[5-(4-tert-butylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine?
2-[[5-(4-tert-butylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine has a molecular weight of 355.42 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-tert-butylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine is sourced from PubChem (CID 28754139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).