3-(4-methylphenyl)-1-[2-[(3-nitro-2-pyridinyl)disulfanyl]ethyl]-2,4-dihydrotriazine

C17H19N5O2S2 — CID 154250763

IUPAC3-(4-methylphenyl)-1-[2-[(3-nitro-2-pyridinyl)disulfanyl]ethyl]-2,4-dihydrotriazine
SMILESCc1ccc(N2CC=CN(CCSSc3ncccc3[N+](=O)[O-])N2)cc1
InChIInChI=1S/C17H19N5O2S2/c1-14-5-7-15(8-6-14)21-11-3-10-20(19-21)12-13-25-26-17-16(22(23)24)4-2-9-18-17/h2-10,19H,11-13H2,1H3
InChIKeyIWTUWDVFYDGDDY-UHFFFAOYSA-N
MW389.51 g/mol
LogP3.79
Rot. Bonds7

About 3-(4-methylphenyl)-1-[2-[(3-nitro-2-pyridinyl)disulfanyl]ethyl]-2,4-dihydrotriazine

3-(4-methylphenyl)-1-[2-[(3-nitro-2-pyridinyl)disulfanyl]ethyl]-2,4-dihydrotriazine (PubChem CID 154250763) has the molecular formula C17H19N5O2S2 and a molecular weight of 389.51 g/mol. Its IUPAC name is 3-(4-methylphenyl)-1-[2-[(3-nitro-2-pyridinyl)disulfanyl]ethyl]-2,4-dihydrotriazine.

Molecular Properties

Compound Name3-(4-methylphenyl)-1-[2-[(3-nitro-2-pyridinyl)disulfanyl]ethyl]-2,4-dihydrotriazine
PubChem CID154250763
Molecular FormulaC17H19N5O2S2
Molecular Weight389.51 g/mol
Exact Mass389.10
IUPAC Name3-(4-methylphenyl)-1-[2-[(3-nitro-2-pyridinyl)disulfanyl]ethyl]-2,4-dihydrotriazine
SMILESCc1ccc(N2CC=CN(CCSSc3ncccc3[N+](=O)[O-])N2)cc1
InChIInChI=1S/C17H19N5O2S2/c1-14-5-7-15(8-6-14)21-11-3-10-20(19-21)12-13-25-26-17-16(22(23)24)4-2-9-18-17/h2-10,19H,11-13H2,1H3
InChIKeyIWTUWDVFYDGDDY-UHFFFAOYSA-N
XLogP3.79
TPSA74.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.51
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-1-[2-[(3-nitro-2-pyridinyl)disulfanyl]ethyl]-2,4-dihydrotriazine?
The IUPAC name of 3-(4-methylphenyl)-1-[2-[(3-nitro-2-pyridinyl)disulfanyl]ethyl]-2,4-dihydrotriazine (CID 154250763) is 3-(4-methylphenyl)-1-[2-[(3-nitro-2-pyridinyl)disulfanyl]ethyl]-2,4-dihydrotriazine.
What is the SMILES notation for 3-(4-methylphenyl)-1-[2-[(3-nitro-2-pyridinyl)disulfanyl]ethyl]-2,4-dihydrotriazine?
The canonical SMILES for 3-(4-methylphenyl)-1-[2-[(3-nitro-2-pyridinyl)disulfanyl]ethyl]-2,4-dihydrotriazine is Cc1ccc(N2CC=CN(CCSSc3ncccc3[N+](=O)[O-])N2)cc1.
What is the InChIKey of 3-(4-methylphenyl)-1-[2-[(3-nitro-2-pyridinyl)disulfanyl]ethyl]-2,4-dihydrotriazine?
The InChIKey is IWTUWDVFYDGDDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O2S2/c1-14-5-7-15(8-6-14)21-11-3-10-20(19-21)12-13-25-26-17-16(22(23)24)4-2-9-18-17/h2-10,19H,11-13H2,1H3.
What are the key properties of 3-(4-methylphenyl)-1-[2-[(3-nitro-2-pyridinyl)disulfanyl]ethyl]-2,4-dihydrotriazine?
3-(4-methylphenyl)-1-[2-[(3-nitro-2-pyridinyl)disulfanyl]ethyl]-2,4-dihydrotriazine has a molecular weight of 389.51 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-1-[2-[(3-nitro-2-pyridinyl)disulfanyl]ethyl]-2,4-dihydrotriazine is sourced from PubChem (CID 154250763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).