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

C16H15N5O3S — CID 12991051

IUPAC2-methyl-4-[3-[4-(methylsulfanylmethoxy)-3-nitrophenyl]-1H-1,2,4-triazol-5-yl]pyridine
SMILESCSCOc1ccc(-c2n[nH]c(-c3ccnc(C)c3)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H15N5O3S/c1-10-7-12(5-6-17-10)16-18-15(19-20-16)11-3-4-14(24-9-25-2)13(8-11)21(22)23/h3-8H,9H2,1-2H3,(H,18,19,20)
InChIKeyCXOBEMXTZWIOOJ-UHFFFAOYSA-N
MW357.40 g/mol
LogP3.45
Rot. Bonds6

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

2-methyl-4-[3-[4-(methylsulfanylmethoxy)-3-nitrophenyl]-1H-1,2,4-triazol-5-yl]pyridine (PubChem CID 12991051) has the molecular formula C16H15N5O3S and a molecular weight of 357.40 g/mol. Its IUPAC name is 2-methyl-4-[3-[4-(methylsulfanylmethoxy)-3-nitrophenyl]-1H-1,2,4-triazol-5-yl]pyridine.

Molecular Properties

Compound Name2-methyl-4-[3-[4-(methylsulfanylmethoxy)-3-nitrophenyl]-1H-1,2,4-triazol-5-yl]pyridine
PubChem CID12991051
Molecular FormulaC16H15N5O3S
Molecular Weight357.40 g/mol
Exact Mass357.09
IUPAC Name2-methyl-4-[3-[4-(methylsulfanylmethoxy)-3-nitrophenyl]-1H-1,2,4-triazol-5-yl]pyridine
SMILESCSCOc1ccc(-c2n[nH]c(-c3ccnc(C)c3)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H15N5O3S/c1-10-7-12(5-6-17-10)16-18-15(19-20-16)11-3-4-14(24-9-25-2)13(8-11)21(22)23/h3-8H,9H2,1-2H3,(H,18,19,20)
InChIKeyCXOBEMXTZWIOOJ-UHFFFAOYSA-N
XLogP3.45
TPSA106.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.40
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[3-[4-(methylsulfanylmethoxy)-3-nitrophenyl]-1H-1,2,4-triazol-5-yl]pyridine?
The IUPAC name of 2-methyl-4-[3-[4-(methylsulfanylmethoxy)-3-nitrophenyl]-1H-1,2,4-triazol-5-yl]pyridine (CID 12991051) is 2-methyl-4-[3-[4-(methylsulfanylmethoxy)-3-nitrophenyl]-1H-1,2,4-triazol-5-yl]pyridine.
What is the SMILES notation for 2-methyl-4-[3-[4-(methylsulfanylmethoxy)-3-nitrophenyl]-1H-1,2,4-triazol-5-yl]pyridine?
The canonical SMILES for 2-methyl-4-[3-[4-(methylsulfanylmethoxy)-3-nitrophenyl]-1H-1,2,4-triazol-5-yl]pyridine is CSCOc1ccc(-c2n[nH]c(-c3ccnc(C)c3)n2)cc1[N+](=O)[O-].
What is the InChIKey of 2-methyl-4-[3-[4-(methylsulfanylmethoxy)-3-nitrophenyl]-1H-1,2,4-triazol-5-yl]pyridine?
The InChIKey is CXOBEMXTZWIOOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O3S/c1-10-7-12(5-6-17-10)16-18-15(19-20-16)11-3-4-14(24-9-25-2)13(8-11)21(22)23/h3-8H,9H2,1-2H3,(H,18,19,20).
What are the key properties of 2-methyl-4-[3-[4-(methylsulfanylmethoxy)-3-nitrophenyl]-1H-1,2,4-triazol-5-yl]pyridine?
2-methyl-4-[3-[4-(methylsulfanylmethoxy)-3-nitrophenyl]-1H-1,2,4-triazol-5-yl]pyridine has a molecular weight of 357.40 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[3-[4-(methylsulfanylmethoxy)-3-nitrophenyl]-1H-1,2,4-triazol-5-yl]pyridine is sourced from PubChem (CID 12991051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).