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

C13H11N5O2S2 — CID 87022290

IUPAC3-[4-methyl-5-[(5-nitrothiophen-3-yl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
SMILESCn1c(SCc2csc([N+](=O)[O-])c2)nnc1-c1cccnc1
InChIInChI=1S/C13H11N5O2S2/c1-17-12(10-3-2-4-14-6-10)15-16-13(17)22-8-9-5-11(18(19)20)21-7-9/h2-7H,8H2,1H3
InChIKeyRDNIGIVYLLTFHE-UHFFFAOYSA-N
MW333.40 g/mol
LogP3.14
Rot. Bonds5

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

3-[4-methyl-5-[(5-nitrothiophen-3-yl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine (PubChem CID 87022290) has the molecular formula C13H11N5O2S2 and a molecular weight of 333.40 g/mol. Its IUPAC name is 3-[4-methyl-5-[(5-nitrothiophen-3-yl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name3-[4-methyl-5-[(5-nitrothiophen-3-yl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
PubChem CID87022290
Molecular FormulaC13H11N5O2S2
Molecular Weight333.40 g/mol
Exact Mass333.04
IUPAC Name3-[4-methyl-5-[(5-nitrothiophen-3-yl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
SMILESCn1c(SCc2csc([N+](=O)[O-])c2)nnc1-c1cccnc1
InChIInChI=1S/C13H11N5O2S2/c1-17-12(10-3-2-4-14-6-10)15-16-13(17)22-8-9-5-11(18(19)20)21-7-9/h2-7H,8H2,1H3
InChIKeyRDNIGIVYLLTFHE-UHFFFAOYSA-N
XLogP3.14
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.40
LogP ≤ 53.14
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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Related Compounds

3-[5-[(4-tert-butylphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine
CID 865925
3-(4-fluorophenyl)-5-[(5-nitrothiophen-3-yl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 87022293
3-[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine
CID 937850
3-benzylsulfanyl-4-methyl-5-(3-nitrophenyl)-1,2,4-triazole
CID 758282
3-[5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine
CID 6465711
2-(3-bromophenyl)-4-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole
CID 16542348
N-(4-methyl-2-nitrophenyl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 35772389
N-(4-ethylphenyl)-N-[4-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
CID 33156492
1-[2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone
CID 90366811
N-(4-chloro-2-nitrophenyl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 112785120
3-[5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]pyridine
CID 53417310
4-[4-methyl-5-[[4-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 1150565

Frequently Asked Questions

What is the IUPAC name of 3-[4-methyl-5-[(5-nitrothiophen-3-yl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 3-[4-methyl-5-[(5-nitrothiophen-3-yl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine (CID 87022290) is 3-[4-methyl-5-[(5-nitrothiophen-3-yl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 3-[4-methyl-5-[(5-nitrothiophen-3-yl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 3-[4-methyl-5-[(5-nitrothiophen-3-yl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine is Cn1c(SCc2csc([N+](=O)[O-])c2)nnc1-c1cccnc1.
What is the InChIKey of 3-[4-methyl-5-[(5-nitrothiophen-3-yl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine?
The InChIKey is RDNIGIVYLLTFHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5O2S2/c1-17-12(10-3-2-4-14-6-10)15-16-13(17)22-8-9-5-11(18(19)20)21-7-9/h2-7H,8H2,1H3.
What are the key properties of 3-[4-methyl-5-[(5-nitrothiophen-3-yl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine?
3-[4-methyl-5-[(5-nitrothiophen-3-yl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine has a molecular weight of 333.40 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methyl-5-[(5-nitrothiophen-3-yl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 87022290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).