6-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-nitro-2-phenylpyridine

C18H13N5O3S — CID 133408311

IUPAC6-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-nitro-2-phenylpyridine
SMILESCn1c(Sc2ccc([N+](=O)[O-])c(-c3ccccc3)n2)nnc1-c1ccco1
InChIInChI=1S/C18H13N5O3S/c1-22-17(14-8-5-11-26-14)20-21-18(22)27-15-10-9-13(23(24)25)16(19-15)12-6-3-2-4-7-12/h2-11H,1H3
InChIKeyRUHLLHRPRPSJHX-UHFFFAOYSA-N
MW379.40 g/mol
LogP4.20
Rot. Bonds5

About 6-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-nitro-2-phenylpyridine

6-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-nitro-2-phenylpyridine (PubChem CID 133408311) has the molecular formula C18H13N5O3S and a molecular weight of 379.40 g/mol. Its IUPAC name is 6-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-nitro-2-phenylpyridine.

Molecular Properties

Compound Name6-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-nitro-2-phenylpyridine
PubChem CID133408311
Molecular FormulaC18H13N5O3S
Molecular Weight379.40 g/mol
Exact Mass379.07
IUPAC Name6-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-nitro-2-phenylpyridine
SMILESCn1c(Sc2ccc([N+](=O)[O-])c(-c3ccccc3)n2)nnc1-c1ccco1
InChIInChI=1S/C18H13N5O3S/c1-22-17(14-8-5-11-26-14)20-21-18(22)27-15-10-9-13(23(24)25)16(19-15)12-6-3-2-4-7-12/h2-11H,1H3
InChIKeyRUHLLHRPRPSJHX-UHFFFAOYSA-N
XLogP4.20
TPSA99.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.40
LogP ≤ 54.20
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-(furan-2-yl)-5-[(6-methyl-5-nitro-2-pyridinyl)sulfanyl]-1,2,4-triazol-4-amine
CID 133374365
6-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]pyridine-3-carbonitrile
CID 18167851
2-[(1R)-1-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-phenyl-1,3,4-oxadiazole
CID 7629926
2-[(1S)-1-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 41104276
4-[2-[(5-nitro-6-phenyl-2-pyridinyl)sulfanyl]ethyl]morpholine
CID 133408465
4-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-2-phenyl-1,3-oxazole
CID 16588621
2-(furan-2-yl)-1-methyl-4,5-diphenylimidazole
CID 15129898
3-[3-(difluoromethoxy)-4-nitrophenyl]sulfanyl-4-methyl-5-phenyl-1,2,4-triazole
CID 133426943
1-methyl-4-(5-nitro-6-phenyl-2-pyridinyl)piperazine
CID 133407191
4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
CID 4278118
6-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carbonitrile
CID 133391894
6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxy-3-nitropyridine-2-carboximidamide
CID 136890369

Frequently Asked Questions

What is the IUPAC name of 6-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-nitro-2-phenylpyridine?
The IUPAC name of 6-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-nitro-2-phenylpyridine (CID 133408311) is 6-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-nitro-2-phenylpyridine.
What is the SMILES notation for 6-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-nitro-2-phenylpyridine?
The canonical SMILES for 6-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-nitro-2-phenylpyridine is Cn1c(Sc2ccc([N+](=O)[O-])c(-c3ccccc3)n2)nnc1-c1ccco1.
What is the InChIKey of 6-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-nitro-2-phenylpyridine?
The InChIKey is RUHLLHRPRPSJHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N5O3S/c1-22-17(14-8-5-11-26-14)20-21-18(22)27-15-10-9-13(23(24)25)16(19-15)12-6-3-2-4-7-12/h2-11H,1H3.
What are the key properties of 6-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-nitro-2-phenylpyridine?
6-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-nitro-2-phenylpyridine has a molecular weight of 379.40 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-nitro-2-phenylpyridine is sourced from PubChem (CID 133408311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).