methyl 5-nitro-6-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carboxylate

C15H11N5O4S — CID 2746893

IUPACmethyl 5-nitro-6-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(Sc2n[nH]c(-c3ccccc3)n2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H11N5O4S/c1-24-14(21)10-7-11(20(22)23)13(16-8-10)25-15-17-12(18-19-15)9-5-3-2-4-6-9/h2-8H,1H3,(H,17,18,19)
InChIKeyWFVVSHOGMMYCPI-UHFFFAOYSA-N
MW357.35 g/mol
LogP2.71
Rot. Bonds5

About methyl 5-nitro-6-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carboxylate

methyl 5-nitro-6-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carboxylate (PubChem CID 2746893) has the molecular formula C15H11N5O4S and a molecular weight of 357.35 g/mol. Its IUPAC name is methyl 5-nitro-6-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-nitro-6-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carboxylate
PubChem CID2746893
Molecular FormulaC15H11N5O4S
Molecular Weight357.35 g/mol
Exact Mass357.05
IUPAC Namemethyl 5-nitro-6-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(Sc2n[nH]c(-c3ccccc3)n2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H11N5O4S/c1-24-14(21)10-7-11(20(22)23)13(16-8-10)25-15-17-12(18-19-15)9-5-3-2-4-6-9/h2-8H,1H3,(H,17,18,19)
InChIKeyWFVVSHOGMMYCPI-UHFFFAOYSA-N
XLogP2.71
TPSA123.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.35
LogP ≤ 52.71
H-Bond Donors ≤ 51
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

methyl 6-(4-chlorophenyl)sulfanyl-5-nitropyridine-3-carboxylate
CID 2746870
methyl 5-nitro-6-phenylmethoxysulfanylpyridine-3-carboxylate
CID 138705201
methyl 4-[[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-nitrobenzoate
CID 91685723
methyl 6-methoxy-5-nitropyridine-3-carboxylate
CID 2746880
N-(4-methyl-2-nitrophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7556707
1-methyl-4-[3-nitro-4-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]sulfonylpiperazine
CID 24631988
[(Z)-[3-nitro-4-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methylideneamino]thiourea
CID 126198756
N-(4-chloro-2-nitrophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7908512
methyl 6-amino-5-nitropyridine-3-carboxylate;2-methylpropane
CID 143984971
2-(2,4-dichlorophenoxy)-N-[(Z)-[3-nitro-4-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methylideneamino]acetamide
CID 126199910
(2R)-N-(4-chloro-3-nitrophenyl)-2-phenyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 41096307
methyl 4-nitro-1H-indazole-6-carboxylate
CID 24728064

Frequently Asked Questions

What is the IUPAC name of methyl 5-nitro-6-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carboxylate?
The IUPAC name of methyl 5-nitro-6-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carboxylate (CID 2746893) is methyl 5-nitro-6-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-nitro-6-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 5-nitro-6-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carboxylate is COC(=O)c1cnc(Sc2n[nH]c(-c3ccccc3)n2)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 5-nitro-6-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carboxylate?
The InChIKey is WFVVSHOGMMYCPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N5O4S/c1-24-14(21)10-7-11(20(22)23)13(16-8-10)25-15-17-12(18-19-15)9-5-3-2-4-6-9/h2-8H,1H3,(H,17,18,19).
What are the key properties of methyl 5-nitro-6-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carboxylate?
methyl 5-nitro-6-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carboxylate has a molecular weight of 357.35 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-nitro-6-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carboxylate is sourced from PubChem (CID 2746893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).