4-[[4-methyl-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,2,4-triazol-3-yl]methyl]morpholine

C13H16N6O3S — CID 6493023

IUPAC4-[[4-methyl-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,2,4-triazol-3-yl]methyl]morpholine
SMILESCn1c(CN2CCOCC2)nnc1Sc1ncccc1[N+](=O)[O-]
InChIInChI=1S/C13H16N6O3S/c1-17-11(9-18-5-7-22-8-6-18)15-16-13(17)23-12-10(19(20)21)3-2-4-14-12/h2-4H,5-9H2,1H3
InChIKeyFYFVNHZIKDYRBC-UHFFFAOYSA-N
MW336.38 g/mol
LogP1.10
Rot. Bonds5

About 4-[[4-methyl-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,2,4-triazol-3-yl]methyl]morpholine

4-[[4-methyl-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,2,4-triazol-3-yl]methyl]morpholine (PubChem CID 6493023) has the molecular formula C13H16N6O3S and a molecular weight of 336.38 g/mol. Its IUPAC name is 4-[[4-methyl-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,2,4-triazol-3-yl]methyl]morpholine.

Molecular Properties

Compound Name4-[[4-methyl-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,2,4-triazol-3-yl]methyl]morpholine
PubChem CID6493023
Molecular FormulaC13H16N6O3S
Molecular Weight336.38 g/mol
Exact Mass336.10
IUPAC Name4-[[4-methyl-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,2,4-triazol-3-yl]methyl]morpholine
SMILESCn1c(CN2CCOCC2)nnc1Sc1ncccc1[N+](=O)[O-]
InChIInChI=1S/C13H16N6O3S/c1-17-11(9-18-5-7-22-8-6-18)15-16-13(17)23-12-10(19(20)21)3-2-4-14-12/h2-4H,5-9H2,1H3
InChIKeyFYFVNHZIKDYRBC-UHFFFAOYSA-N
XLogP1.10
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of 4-[[4-methyl-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,2,4-triazol-3-yl]methyl]morpholine?
The IUPAC name of 4-[[4-methyl-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,2,4-triazol-3-yl]methyl]morpholine (CID 6493023) is 4-[[4-methyl-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,2,4-triazol-3-yl]methyl]morpholine.
What is the SMILES notation for 4-[[4-methyl-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,2,4-triazol-3-yl]methyl]morpholine?
The canonical SMILES for 4-[[4-methyl-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,2,4-triazol-3-yl]methyl]morpholine is Cn1c(CN2CCOCC2)nnc1Sc1ncccc1[N+](=O)[O-].
What is the InChIKey of 4-[[4-methyl-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,2,4-triazol-3-yl]methyl]morpholine?
The InChIKey is FYFVNHZIKDYRBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6O3S/c1-17-11(9-18-5-7-22-8-6-18)15-16-13(17)23-12-10(19(20)21)3-2-4-14-12/h2-4H,5-9H2,1H3.
What are the key properties of 4-[[4-methyl-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,2,4-triazol-3-yl]methyl]morpholine?
4-[[4-methyl-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,2,4-triazol-3-yl]methyl]morpholine has a molecular weight of 336.38 g/mol, XLogP of 1.10, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-methyl-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,2,4-triazol-3-yl]methyl]morpholine is sourced from PubChem (CID 6493023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).