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

C15H13N5O2S — CID 736288

IUPAC4-[4-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
SMILESCn1c(SCc2ccc([N+](=O)[O-])cc2)nnc1-c1ccncc1
InChIInChI=1S/C15H13N5O2S/c1-19-14(12-6-8-16-9-7-12)17-18-15(19)23-10-11-2-4-13(5-3-11)20(21)22/h2-9H,10H2,1H3
InChIKeyRJUDGRZUSBYSLH-UHFFFAOYSA-N
MW327.37 g/mol
LogP3.08
Rot. Bonds5

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

4-[4-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine (PubChem CID 736288) has the molecular formula C15H13N5O2S and a molecular weight of 327.37 g/mol. Its IUPAC name is 4-[4-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name4-[4-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
PubChem CID736288
Molecular FormulaC15H13N5O2S
Molecular Weight327.37 g/mol
Exact Mass327.08
IUPAC Name4-[4-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
SMILESCn1c(SCc2ccc([N+](=O)[O-])cc2)nnc1-c1ccncc1
InChIInChI=1S/C15H13N5O2S/c1-19-14(12-6-8-16-9-7-12)17-18-15(19)23-10-11-2-4-13(5-3-11)20(21)22/h2-9H,10H2,1H3
InChIKeyRJUDGRZUSBYSLH-UHFFFAOYSA-N
XLogP3.08
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.37
LogP ≤ 53.08
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-(4-Methyl-5-((2-methylbenzyl)thio)-4H-1,2,4-triazol-3-YL)pyridine
CID 937411
4-(4-Ethyl-5-((3-fluorobenzyl)thio)-4H-1,2,4-triazol-3-YL)pyridine
CID 931757
3-((4-Fluorobenzyl)thio)-5-(2-pyridinyl)-4H-1,2,4-triazol-4-ylamine
CID 936370
4-(5-((4-Fluorobenzyl)thio)-4-methyl-4H-1,2,4-triazol-3-YL)pyridine
CID 937714
(4-Benzyl-5-pyridin-3-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid
CID 645584
6-phenyl-3-(4-pyridinyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 662914
3-((2-Methylbenzyl)thio)-5-(3-pyridinyl)-4H-1,2,4-triazol-4-amine
CID 663009
3-(Cinnamylthio)-5-(2-pyridinyl)-4H-1,2,4-triazol-4-amine
CID 2024171
3-(Cinnamylthio)-5-(3-pyridinyl)-4H-1,2,4-triazol-4-amine
CID 2034924
3-((2-Fluorobenzyl)thio)-5-(3-pyridinyl)-4H-1,2,4-triazol-4-amine
CID 931631
4-(4-Ethyl-5-((2-fluorobenzyl)thio)-4H-1,2,4-triazol-3-YL)pyridine
CID 933155
3-((4-Fluorobenzyl)thio)-5-(3-pyridinyl)-4H-1,2,4-triazol-4-amine
CID 937065

Frequently Asked Questions

What is the IUPAC name of 4-[4-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 4-[4-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine (CID 736288) is 4-[4-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 4-[4-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 4-[4-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine is Cn1c(SCc2ccc([N+](=O)[O-])cc2)nnc1-c1ccncc1.
What is the InChIKey of 4-[4-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine?
The InChIKey is RJUDGRZUSBYSLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5O2S/c1-19-14(12-6-8-16-9-7-12)17-18-15(19)23-10-11-2-4-13(5-3-11)20(21)22/h2-9H,10H2,1H3.
What are the key properties of 4-[4-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine?
4-[4-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine has a molecular weight of 327.37 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 736288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).