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

C16H22N6O2S — CID 133339826

IUPAC4-methyl-5-nitro-2-[(5-piperidin-3-yl-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]pyridine
SMILESCc1cc(Sc2nnc(C3CCCNC3)n2C(C)C)ncc1[N+](=O)[O-]
InChIInChI=1S/C16H22N6O2S/c1-10(2)21-15(12-5-4-6-17-8-12)19-20-16(21)25-14-7-11(3)13(9-18-14)22(23)24/h7,9-10,12,17H,4-6,8H2,1-3H3
InChIKeyLEVGDTRLXXRVDE-UHFFFAOYSA-N
MW362.46 g/mol
LogP3.09
Rot. Bonds5

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

4-methyl-5-nitro-2-[(5-piperidin-3-yl-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]pyridine (PubChem CID 133339826) has the molecular formula C16H22N6O2S and a molecular weight of 362.46 g/mol. Its IUPAC name is 4-methyl-5-nitro-2-[(5-piperidin-3-yl-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]pyridine.

Molecular Properties

Compound Name4-methyl-5-nitro-2-[(5-piperidin-3-yl-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]pyridine
PubChem CID133339826
Molecular FormulaC16H22N6O2S
Molecular Weight362.46 g/mol
Exact Mass362.15
IUPAC Name4-methyl-5-nitro-2-[(5-piperidin-3-yl-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]pyridine
SMILESCc1cc(Sc2nnc(C3CCCNC3)n2C(C)C)ncc1[N+](=O)[O-]
InChIInChI=1S/C16H22N6O2S/c1-10(2)21-15(12-5-4-6-17-8-12)19-20-16(21)25-14-7-11(3)13(9-18-14)22(23)24/h7,9-10,12,17H,4-6,8H2,1-3H3
InChIKeyLEVGDTRLXXRVDE-UHFFFAOYSA-N
XLogP3.09
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 53.09
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'}

Analyze 4-methyl-5-nitro-2-[(5-piperidin-3-yl-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]pyridine with MolForge

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Related Compounds

3-chloro-5-nitro-2-[(5-piperidin-3-yl-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]pyridine
CID 133304706
3-[[4-methyl-5-[(3R)-piperidin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]-4-nitrobenzonitrile
CID 125137965
3-chloro-5-nitro-2-[(5-piperidin-4-yl-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]pyridine
CID 133304710
4-methyl-5-nitro-2-(piperidin-3-ylmethoxy)pyridine
CID 79176367
4-methyl-5-nitro-2-[1-(oxan-4-yl)tetrazol-5-yl]sulfanylpyridine
CID 133329617
[4-methyl-5-[(4-methyl-5-nitro-2-pyridinyl)sulfanyl]-1,2,4-triazol-3-yl]methanol
CID 133385396
4-methyl-5-nitro-N-(2-piperidin-3-ylethyl)pyridin-2-amine
CID 79176343
4-methyl-5-nitro-2-(2-piperidin-3-ylethoxy)pyridine
CID 79176653
4-methyl-5-nitro-2-[[5-pyridin-4-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine
CID 133329054
3-methyl-4-propan-2-yl-5-pyrrolidin-3-yl-1,2,4-triazole
CID 63032885
N-(2,4-dimethyl-5-nitrophenyl)piperidin-3-amine
CID 104757390
N-cyclopropyl-4-methyl-5-nitro-N-(piperidin-3-ylmethyl)pyridin-2-amine
CID 106643758

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-nitro-2-[(5-piperidin-3-yl-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]pyridine?
The IUPAC name of 4-methyl-5-nitro-2-[(5-piperidin-3-yl-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]pyridine (CID 133339826) is 4-methyl-5-nitro-2-[(5-piperidin-3-yl-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]pyridine.
What is the SMILES notation for 4-methyl-5-nitro-2-[(5-piperidin-3-yl-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]pyridine?
The canonical SMILES for 4-methyl-5-nitro-2-[(5-piperidin-3-yl-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]pyridine is Cc1cc(Sc2nnc(C3CCCNC3)n2C(C)C)ncc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-5-nitro-2-[(5-piperidin-3-yl-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]pyridine?
The InChIKey is LEVGDTRLXXRVDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O2S/c1-10(2)21-15(12-5-4-6-17-8-12)19-20-16(21)25-14-7-11(3)13(9-18-14)22(23)24/h7,9-10,12,17H,4-6,8H2,1-3H3.
What are the key properties of 4-methyl-5-nitro-2-[(5-piperidin-3-yl-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]pyridine?
4-methyl-5-nitro-2-[(5-piperidin-3-yl-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]pyridine has a molecular weight of 362.46 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-nitro-2-[(5-piperidin-3-yl-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]pyridine is sourced from PubChem (CID 133339826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).