3-[3-[(4-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]pyridine

C14H11N5O2S — CID 132894059

IUPAC3-[3-[(4-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]pyridine
SMILESO=[N+]([O-])c1ccc(CSc2n[nH]c(-c3cccnc3)n2)cc1
InChIInChI=1S/C14H11N5O2S/c20-19(21)12-5-3-10(4-6-12)9-22-14-16-13(17-18-14)11-2-1-7-15-8-11/h1-8H,9H2,(H,16,17,18)
InChIKeyKZGUHMPJQLVTQW-UHFFFAOYSA-N
MW313.34 g/mol
LogP3.07
Rot. Bonds5

About 3-[3-[(4-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]pyridine

3-[3-[(4-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]pyridine (PubChem CID 132894059) has the molecular formula C14H11N5O2S and a molecular weight of 313.34 g/mol. Its IUPAC name is 3-[3-[(4-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]pyridine.

Molecular Properties

Compound Name3-[3-[(4-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]pyridine
PubChem CID132894059
Molecular FormulaC14H11N5O2S
Molecular Weight313.34 g/mol
Exact Mass313.06
IUPAC Name3-[3-[(4-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]pyridine
SMILESO=[N+]([O-])c1ccc(CSc2n[nH]c(-c3cccnc3)n2)cc1
InChIInChI=1S/C14H11N5O2S/c20-19(21)12-5-3-10(4-6-12)9-22-14-16-13(17-18-14)11-2-1-7-15-8-11/h1-8H,9H2,(H,16,17,18)
InChIKeyKZGUHMPJQLVTQW-UHFFFAOYSA-N
XLogP3.07
TPSA97.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 53.07
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-methyl-5-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyrazine
CID 71933635
4-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
CID 6458308
4-[(4-nitrophenyl)methylsulfanyl]-2,5-diphenyl-1H-imidazole
CID 11165115
3-[(4-chlorophenyl)methylsulfanyl]-5-(2-nitrophenyl)-1H-1,2,4-triazole
CID 2303295
4-[(4-nitrophenyl)methylsulfanyl]pyridin-3-amine
CID 43299910
3-[4-(4-methoxyphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 3983914
2-[4-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]acetic acid
CID 6539727
5,6-dimethyl-2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 167922475
3-[4-(3,4-dichlorophenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 16538426
N-(2,6-dimethylphenyl)-2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3536533
3-[3-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-1H-1,2,4-triazol-5-yl]pyridine
CID 71888166
1-(4-methylphenyl)-4-[[5-(4-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]triazole
CID 146015147

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]pyridine?
The IUPAC name of 3-[3-[(4-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]pyridine (CID 132894059) is 3-[3-[(4-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]pyridine.
What is the SMILES notation for 3-[3-[(4-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]pyridine?
The canonical SMILES for 3-[3-[(4-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]pyridine is O=[N+]([O-])c1ccc(CSc2n[nH]c(-c3cccnc3)n2)cc1.
What is the InChIKey of 3-[3-[(4-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]pyridine?
The InChIKey is KZGUHMPJQLVTQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N5O2S/c20-19(21)12-5-3-10(4-6-12)9-22-14-16-13(17-18-14)11-2-1-7-15-8-11/h1-8H,9H2,(H,16,17,18).
What are the key properties of 3-[3-[(4-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]pyridine?
3-[3-[(4-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]pyridine has a molecular weight of 313.34 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]pyridine is sourced from PubChem (CID 132894059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).