3-[1-(3-chloro-5-nitro-2-pyridinyl)piperidin-4-yl]-4-ethyl-1H-1,2,4-triazole-5-thione

C14H17ClN6O2S — CID 133309442

IUPAC3-[1-(3-chloro-5-nitro-2-pyridinyl)piperidin-4-yl]-4-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCn1c(C2CCN(c3ncc([N+](=O)[O-])cc3Cl)CC2)n[nH]c1=S
InChIInChI=1S/C14H17ClN6O2S/c1-2-20-12(17-18-14(20)24)9-3-5-19(6-4-9)13-11(15)7-10(8-16-13)21(22)23/h7-9H,2-6H2,1H3,(H,18,24)
InChIKeySVZRUDPRFXYWAB-UHFFFAOYSA-N
MW368.85 g/mol
LogP3.30
Rot. Bonds4

About 3-[1-(3-chloro-5-nitro-2-pyridinyl)piperidin-4-yl]-4-ethyl-1H-1,2,4-triazole-5-thione

3-[1-(3-chloro-5-nitro-2-pyridinyl)piperidin-4-yl]-4-ethyl-1H-1,2,4-triazole-5-thione (PubChem CID 133309442) has the molecular formula C14H17ClN6O2S and a molecular weight of 368.85 g/mol. Its IUPAC name is 3-[1-(3-chloro-5-nitro-2-pyridinyl)piperidin-4-yl]-4-ethyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[1-(3-chloro-5-nitro-2-pyridinyl)piperidin-4-yl]-4-ethyl-1H-1,2,4-triazole-5-thione
PubChem CID133309442
Molecular FormulaC14H17ClN6O2S
Molecular Weight368.85 g/mol
Exact Mass368.08
IUPAC Name3-[1-(3-chloro-5-nitro-2-pyridinyl)piperidin-4-yl]-4-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCn1c(C2CCN(c3ncc([N+](=O)[O-])cc3Cl)CC2)n[nH]c1=S
InChIInChI=1S/C14H17ClN6O2S/c1-2-20-12(17-18-14(20)24)9-3-5-19(6-4-9)13-11(15)7-10(8-16-13)21(22)23/h7-9H,2-6H2,1H3,(H,18,24)
InChIKeySVZRUDPRFXYWAB-UHFFFAOYSA-N
XLogP3.30
TPSA92.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.85
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-chloro-2-[4-(ethoxymethyl)piperidin-1-yl]-5-nitropyridine
CID 133310064
3-chloro-2-(4-ethenylpiperidin-1-yl)-5-nitropyridine
CID 133309524
4-(3-chloro-5-nitro-2-pyridinyl)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholine
CID 133374917
N-[1-(3-chloro-5-nitro-2-pyridinyl)pyrrolidin-3-yl]methanesulfonamide
CID 133304647
1-(3-chloro-5-nitro-2-pyridinyl)-3-methylpiperidin-3-ol
CID 103878214
4-(3-chloro-5-nitro-2-pyridinyl)-2-methylthiomorpholine
CID 56806367
6-(3-chloro-5-nitro-2-pyridinyl)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 133364422
1-(3-methyl-5-nitro-2-pyridinyl)piperidin-4-ol
CID 62477755
3-chloro-2-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]-5-nitropyridine
CID 133377369
3-(4-tert-butylcyclohexyl)-4-ethyl-1H-1,2,4-triazole-5-thione
CID 113299970
2-[4-(3-amino-1H-pyrazol-5-yl)piperidin-1-yl]-5-nitropyridine-3-carboxamide
CID 133349682
9-(3-chloro-5-nitro-2-pyridinyl)-3,3-difluoro-1-oxa-9-azaspiro[5.5]undecane
CID 156565872

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-chloro-5-nitro-2-pyridinyl)piperidin-4-yl]-4-ethyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[1-(3-chloro-5-nitro-2-pyridinyl)piperidin-4-yl]-4-ethyl-1H-1,2,4-triazole-5-thione (CID 133309442) is 3-[1-(3-chloro-5-nitro-2-pyridinyl)piperidin-4-yl]-4-ethyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[1-(3-chloro-5-nitro-2-pyridinyl)piperidin-4-yl]-4-ethyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[1-(3-chloro-5-nitro-2-pyridinyl)piperidin-4-yl]-4-ethyl-1H-1,2,4-triazole-5-thione is CCn1c(C2CCN(c3ncc([N+](=O)[O-])cc3Cl)CC2)n[nH]c1=S.
What is the InChIKey of 3-[1-(3-chloro-5-nitro-2-pyridinyl)piperidin-4-yl]-4-ethyl-1H-1,2,4-triazole-5-thione?
The InChIKey is SVZRUDPRFXYWAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN6O2S/c1-2-20-12(17-18-14(20)24)9-3-5-19(6-4-9)13-11(15)7-10(8-16-13)21(22)23/h7-9H,2-6H2,1H3,(H,18,24).
What are the key properties of 3-[1-(3-chloro-5-nitro-2-pyridinyl)piperidin-4-yl]-4-ethyl-1H-1,2,4-triazole-5-thione?
3-[1-(3-chloro-5-nitro-2-pyridinyl)piperidin-4-yl]-4-ethyl-1H-1,2,4-triazole-5-thione has a molecular weight of 368.85 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-chloro-5-nitro-2-pyridinyl)piperidin-4-yl]-4-ethyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 133309442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).