4-methyl-5-nitro-2-[[5-pyridin-4-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine

C15H11F3N6O2S — CID 133329054

IUPAC4-methyl-5-nitro-2-[[5-pyridin-4-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine
SMILESCc1cc(Sc2nnc(-c3ccncc3)n2CC(F)(F)F)ncc1[N+](=O)[O-]
InChIInChI=1S/C15H11F3N6O2S/c1-9-6-12(20-7-11(9)24(25)26)27-14-22-21-13(10-2-4-19-5-3-10)23(14)8-15(16,17)18/h2-7H,8H2,1H3
InChIKeyRMEFDYDPBZDTGW-UHFFFAOYSA-N
MW396.35 g/mol
LogP3.67
Rot. Bonds5

About 4-methyl-5-nitro-2-[[5-pyridin-4-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine

4-methyl-5-nitro-2-[[5-pyridin-4-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine (PubChem CID 133329054) has the molecular formula C15H11F3N6O2S and a molecular weight of 396.35 g/mol. Its IUPAC name is 4-methyl-5-nitro-2-[[5-pyridin-4-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine.

Molecular Properties

Compound Name4-methyl-5-nitro-2-[[5-pyridin-4-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine
PubChem CID133329054
Molecular FormulaC15H11F3N6O2S
Molecular Weight396.35 g/mol
Exact Mass396.06
IUPAC Name4-methyl-5-nitro-2-[[5-pyridin-4-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine
SMILESCc1cc(Sc2nnc(-c3ccncc3)n2CC(F)(F)F)ncc1[N+](=O)[O-]
InChIInChI=1S/C15H11F3N6O2S/c1-9-6-12(20-7-11(9)24(25)26)27-14-22-21-13(10-2-4-19-5-3-10)23(14)8-15(16,17)18/h2-7H,8H2,1H3
InChIKeyRMEFDYDPBZDTGW-UHFFFAOYSA-N
XLogP3.67
TPSA99.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.35
LogP ≤ 53.67
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

4-[5-[2-(3-nitrophenoxy)ethylsulfanyl]-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]pyridine
CID 60597214
[4-methyl-5-[(4-methyl-5-nitro-2-pyridinyl)sulfanyl]-1,2,4-triazol-3-yl]methanol
CID 133385396
3-chloro-2-[[5-pyridin-4-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]-5-(trifluoromethyl)pyridine
CID 133277092
(2R)-N-methyl-2-[[5-pyridin-4-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 94815531
2-(3,5-difluorophenyl)sulfanyl-4-methyl-5-nitropyridine
CID 164944587
4-methyl-5-nitro-2-[1-(oxan-4-yl)tetrazol-5-yl]sulfanylpyridine
CID 133329617
[3-nitro-4-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-phenylmethanone
CID 55465517
4-methyl-5-nitro-2-[(5-piperidin-3-yl-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]pyridine
CID 133339826
1-[4-(3-methylphenyl)piperazin-1-yl]-2-[[5-pyridin-4-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 60596978
3-[(4-methyl-5-nitro-2-pyridinyl)sulfanyl]butan-1-ol
CID 79175859
2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]pyridine
CID 126122361
4-methyl-5-nitro-2-(trifluoromethyl)pyridine
CID 53414275

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-nitro-2-[[5-pyridin-4-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine?
The IUPAC name of 4-methyl-5-nitro-2-[[5-pyridin-4-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine (CID 133329054) is 4-methyl-5-nitro-2-[[5-pyridin-4-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine.
What is the SMILES notation for 4-methyl-5-nitro-2-[[5-pyridin-4-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine?
The canonical SMILES for 4-methyl-5-nitro-2-[[5-pyridin-4-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine is Cc1cc(Sc2nnc(-c3ccncc3)n2CC(F)(F)F)ncc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-5-nitro-2-[[5-pyridin-4-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine?
The InChIKey is RMEFDYDPBZDTGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N6O2S/c1-9-6-12(20-7-11(9)24(25)26)27-14-22-21-13(10-2-4-19-5-3-10)23(14)8-15(16,17)18/h2-7H,8H2,1H3.
What are the key properties of 4-methyl-5-nitro-2-[[5-pyridin-4-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine?
4-methyl-5-nitro-2-[[5-pyridin-4-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine has a molecular weight of 396.35 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-nitro-2-[[5-pyridin-4-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine is sourced from PubChem (CID 133329054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).