2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine

C15H13N5O2S — CID 18150035

IUPAC2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine
SMILESCc1ccccc1-n1c(C)nnc1Sc1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C15H13N5O2S/c1-10-5-3-4-6-13(10)19-11(2)17-18-15(19)23-14-8-7-12(9-16-14)20(21)22/h3-9H,1-2H3
InChIKeyYLMMKLDCOUXDSI-UHFFFAOYSA-N
MW327.37 g/mol
LogP3.34
Rot. Bonds4

About 2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine

2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine (PubChem CID 18150035) has the molecular formula C15H13N5O2S and a molecular weight of 327.37 g/mol. Its IUPAC name is 2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine.

Molecular Properties

Compound Name2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine
PubChem CID18150035
Molecular FormulaC15H13N5O2S
Molecular Weight327.37 g/mol
Exact Mass327.08
IUPAC Name2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine
SMILESCc1ccccc1-n1c(C)nnc1Sc1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C15H13N5O2S/c1-10-5-3-4-6-13(10)19-11(2)17-18-15(19)23-14-8-7-12(9-16-14)20(21)22/h3-9H,1-2H3
InChIKeyYLMMKLDCOUXDSI-UHFFFAOYSA-N
XLogP3.34
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.37
LogP ≤ 53.34
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

2-[[4-(2,4-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine
CID 31253990
2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide
CID 40549952
2-[1-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 46825361
2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine
CID 31254377
2-[[5-[(4-tert-butylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine
CID 2921501
3-(3-chloroprop-2-enylsulfanyl)-5-methyl-4-(2-methylphenyl)-1,2,4-triazole
CID 84603971
2-(4-methylphenyl)sulfanyl-5-nitropyridine
CID 2800116
6-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpyridazine-3-carboxamide
CID 133313566
2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine
CID 43042772
N-(2-methylphenyl)-2-[(5-nitro-2-pyridinyl)sulfanyl]acetamide
CID 124594955
ethane;2-methylsulfanyl-5-nitropyridine
CID 142860412
2-[(1-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyridine
CID 15141761

Frequently Asked Questions

What is the IUPAC name of 2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine?
The IUPAC name of 2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine (CID 18150035) is 2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine.
What is the SMILES notation for 2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine?
The canonical SMILES for 2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine is Cc1ccccc1-n1c(C)nnc1Sc1ccc([N+](=O)[O-])cn1.
What is the InChIKey of 2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine?
The InChIKey is YLMMKLDCOUXDSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5O2S/c1-10-5-3-4-6-13(10)19-11(2)17-18-15(19)23-14-8-7-12(9-16-14)20(21)22/h3-9H,1-2H3.
What are the key properties of 2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine?
2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine has a molecular weight of 327.37 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine is sourced from PubChem (CID 18150035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).