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

C18H18N6O3S — CID 18200000

IUPAC4-[4-(4-methylphenyl)-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,2,4-triazol-3-yl]morpholine
SMILESCc1ccc(-n2c(Sc3ncccc3[N+](=O)[O-])nnc2N2CCOCC2)cc1
InChIInChI=1S/C18H18N6O3S/c1-13-4-6-14(7-5-13)23-17(22-9-11-27-12-10-22)20-21-18(23)28-16-15(24(25)26)3-2-8-19-16/h2-8H,9-12H2,1H3
InChIKeyZQGJEGYZFATYCT-UHFFFAOYSA-N
MW398.45 g/mol
LogP2.87
Rot. Bonds5

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

4-[4-(4-methylphenyl)-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,2,4-triazol-3-yl]morpholine (PubChem CID 18200000) has the molecular formula C18H18N6O3S and a molecular weight of 398.45 g/mol. Its IUPAC name is 4-[4-(4-methylphenyl)-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,2,4-triazol-3-yl]morpholine.

Molecular Properties

Compound Name4-[4-(4-methylphenyl)-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,2,4-triazol-3-yl]morpholine
PubChem CID18200000
Molecular FormulaC18H18N6O3S
Molecular Weight398.45 g/mol
Exact Mass398.12
IUPAC Name4-[4-(4-methylphenyl)-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,2,4-triazol-3-yl]morpholine
SMILESCc1ccc(-n2c(Sc3ncccc3[N+](=O)[O-])nnc2N2CCOCC2)cc1
InChIInChI=1S/C18H18N6O3S/c1-13-4-6-14(7-5-13)23-17(22-9-11-27-12-10-22)20-21-18(23)28-16-15(24(25)26)3-2-8-19-16/h2-8H,9-12H2,1H3
InChIKeyZQGJEGYZFATYCT-UHFFFAOYSA-N
XLogP2.87
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.45
LogP ≤ 52.87
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-(4-methylphenyl)-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,2,4-triazol-3-yl]morpholine?
The IUPAC name of 4-[4-(4-methylphenyl)-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,2,4-triazol-3-yl]morpholine (CID 18200000) is 4-[4-(4-methylphenyl)-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,2,4-triazol-3-yl]morpholine.
What is the SMILES notation for 4-[4-(4-methylphenyl)-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,2,4-triazol-3-yl]morpholine?
The canonical SMILES for 4-[4-(4-methylphenyl)-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,2,4-triazol-3-yl]morpholine is Cc1ccc(-n2c(Sc3ncccc3[N+](=O)[O-])nnc2N2CCOCC2)cc1.
What is the InChIKey of 4-[4-(4-methylphenyl)-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,2,4-triazol-3-yl]morpholine?
The InChIKey is ZQGJEGYZFATYCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O3S/c1-13-4-6-14(7-5-13)23-17(22-9-11-27-12-10-22)20-21-18(23)28-16-15(24(25)26)3-2-8-19-16/h2-8H,9-12H2,1H3.
What are the key properties of 4-[4-(4-methylphenyl)-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,2,4-triazol-3-yl]morpholine?
4-[4-(4-methylphenyl)-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,2,4-triazol-3-yl]morpholine has a molecular weight of 398.45 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-methylphenyl)-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,2,4-triazol-3-yl]morpholine is sourced from PubChem (CID 18200000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).