(NZ)-N-[1-[2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzoxazol-5-yl]propylidene]hydroxylamine

C22H24N6O2S — CID 62705838

IUPAC(NZ)-N-[1-[2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzoxazol-5-yl]propylidene]hydroxylamine
SMILESCC/C(=N/O)c1ccc2oc(CSc3nnc(CNc4ccccc4)n3CC)nc2c1
InChIInChI=1S/C22H24N6O2S/c1-3-17(27-29)15-10-11-19-18(12-15)24-21(30-19)14-31-22-26-25-20(28(22)4-2)13-23-16-8-6-5-7-9-16/h5-12,23,29H,3-4,13-14H2,1-2H3/b27-17-
InChIKeyQOBVYIXLGUUPOY-PKAZHMFMSA-N
MW436.54 g/mol
LogP4.93
Rot. Bonds9

About (NZ)-N-[1-[2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzoxazol-5-yl]propylidene]hydroxylamine

(NZ)-N-[1-[2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzoxazol-5-yl]propylidene]hydroxylamine (PubChem CID 62705838) has the molecular formula C22H24N6O2S and a molecular weight of 436.54 g/mol. Its IUPAC name is (NZ)-N-[1-[2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzoxazol-5-yl]propylidene]hydroxylamine.

Molecular Properties

Compound Name(NZ)-N-[1-[2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzoxazol-5-yl]propylidene]hydroxylamine
PubChem CID62705838
Molecular FormulaC22H24N6O2S
Molecular Weight436.54 g/mol
Exact Mass436.17
IUPAC Name(NZ)-N-[1-[2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzoxazol-5-yl]propylidene]hydroxylamine
SMILESCC/C(=N/O)c1ccc2oc(CSc3nnc(CNc4ccccc4)n3CC)nc2c1
InChIInChI=1S/C22H24N6O2S/c1-3-17(27-29)15-10-11-19-18(12-15)24-21(30-19)14-31-22-26-25-20(28(22)4-2)13-23-16-8-6-5-7-9-16/h5-12,23,29H,3-4,13-14H2,1-2H3/b27-17-
InChIKeyQOBVYIXLGUUPOY-PKAZHMFMSA-N
XLogP4.93
TPSA101.36 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.54
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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 (NZ)-N-[1-[2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzoxazol-5-yl]propylidene]hydroxylamine?
The IUPAC name of (NZ)-N-[1-[2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzoxazol-5-yl]propylidene]hydroxylamine (CID 62705838) is (NZ)-N-[1-[2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzoxazol-5-yl]propylidene]hydroxylamine.
What is the SMILES notation for (NZ)-N-[1-[2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzoxazol-5-yl]propylidene]hydroxylamine?
The canonical SMILES for (NZ)-N-[1-[2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzoxazol-5-yl]propylidene]hydroxylamine is CC/C(=N/O)c1ccc2oc(CSc3nnc(CNc4ccccc4)n3CC)nc2c1.
What is the InChIKey of (NZ)-N-[1-[2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzoxazol-5-yl]propylidene]hydroxylamine?
The InChIKey is QOBVYIXLGUUPOY-PKAZHMFMSA-N. The full InChI is InChI=1S/C22H24N6O2S/c1-3-17(27-29)15-10-11-19-18(12-15)24-21(30-19)14-31-22-26-25-20(28(22)4-2)13-23-16-8-6-5-7-9-16/h5-12,23,29H,3-4,13-14H2,1-2H3/b27-17-.
What are the key properties of (NZ)-N-[1-[2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzoxazol-5-yl]propylidene]hydroxylamine?
(NZ)-N-[1-[2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzoxazol-5-yl]propylidene]hydroxylamine has a molecular weight of 436.54 g/mol, XLogP of 4.93, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (NZ)-N-[1-[2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzoxazol-5-yl]propylidene]hydroxylamine is sourced from PubChem (CID 62705838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).