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

C15H19ClN6O2S — CID 133304706

IUPAC3-chloro-5-nitro-2-[(5-piperidin-3-yl-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]pyridine
SMILESCC(C)n1c(Sc2ncc([N+](=O)[O-])cc2Cl)nnc1C1CCCNC1
InChIInChI=1S/C15H19ClN6O2S/c1-9(2)21-13(10-4-3-5-17-7-10)19-20-15(21)25-14-12(16)6-11(8-18-14)22(23)24/h6,8-10,17H,3-5,7H2,1-2H3
InChIKeyDNWLXDURDPWSAO-UHFFFAOYSA-N
MW382.88 g/mol
LogP3.43
Rot. Bonds5

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

3-chloro-5-nitro-2-[(5-piperidin-3-yl-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]pyridine (PubChem CID 133304706) has the molecular formula C15H19ClN6O2S and a molecular weight of 382.88 g/mol. Its IUPAC name is 3-chloro-5-nitro-2-[(5-piperidin-3-yl-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]pyridine.

Molecular Properties

Compound Name3-chloro-5-nitro-2-[(5-piperidin-3-yl-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]pyridine
PubChem CID133304706
Molecular FormulaC15H19ClN6O2S
Molecular Weight382.88 g/mol
Exact Mass382.10
IUPAC Name3-chloro-5-nitro-2-[(5-piperidin-3-yl-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]pyridine
SMILESCC(C)n1c(Sc2ncc([N+](=O)[O-])cc2Cl)nnc1C1CCCNC1
InChIInChI=1S/C15H19ClN6O2S/c1-9(2)21-13(10-4-3-5-17-7-10)19-20-15(21)25-14-12(16)6-11(8-18-14)22(23)24/h6,8-10,17H,3-5,7H2,1-2H3
InChIKeyDNWLXDURDPWSAO-UHFFFAOYSA-N
XLogP3.43
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.88
LogP ≤ 53.43
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 3-chloro-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-4-yl-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]pyridine
CID 133304710
4-methyl-5-nitro-2-[(5-piperidin-3-yl-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]pyridine
CID 133339826
3-chloro-5-nitro-2-piperidin-3-yloxypyridine
CID 114046940
3-[[4-methyl-5-[(3R)-piperidin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]-4-nitrobenzonitrile
CID 125137965
3-methyl-4-propan-2-yl-5-pyrrolidin-3-yl-1,2,4-triazole
CID 63032885
acetic acid;2,5-dimethyl-3-[(4-methyl-5-piperidin-3-yl-1,2,4-triazol-3-yl)sulfanyl]pyrazine
CID 154906586
propan-2-yl 2-[(3-chloro-5-nitro-2-pyridinyl)sulfanyl]acetate
CID 133353855
3-(4-chloro-1-propan-2-ylpyrazol-5-yl)piperidine
CID 83840007
2-methyl-5-nitro-N-piperidin-3-ylpyridine-3-carboxamide
CID 119427651
2-[[4-methyl-5-[(3R)-piperidin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide
CID 126452046
2-chloro-4-nitro-N-(1-piperidin-3-ylethyl)benzenesulfonamide
CID 119970329
2-[ethyl(piperidin-3-yl)amino]-5-nitropyridine-3-carbonitrile
CID 63637867

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-nitro-2-[(5-piperidin-3-yl-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]pyridine?
The IUPAC name of 3-chloro-5-nitro-2-[(5-piperidin-3-yl-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]pyridine (CID 133304706) is 3-chloro-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 3-chloro-5-nitro-2-[(5-piperidin-3-yl-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]pyridine?
The canonical SMILES for 3-chloro-5-nitro-2-[(5-piperidin-3-yl-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]pyridine is CC(C)n1c(Sc2ncc([N+](=O)[O-])cc2Cl)nnc1C1CCCNC1.
What is the InChIKey of 3-chloro-5-nitro-2-[(5-piperidin-3-yl-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]pyridine?
The InChIKey is DNWLXDURDPWSAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN6O2S/c1-9(2)21-13(10-4-3-5-17-7-10)19-20-15(21)25-14-12(16)6-11(8-18-14)22(23)24/h6,8-10,17H,3-5,7H2,1-2H3.
What are the key properties of 3-chloro-5-nitro-2-[(5-piperidin-3-yl-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]pyridine?
3-chloro-5-nitro-2-[(5-piperidin-3-yl-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]pyridine has a molecular weight of 382.88 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-nitro-2-[(5-piperidin-3-yl-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]pyridine is sourced from PubChem (CID 133304706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).