N-[2-(3-chloro-1,2,4-triazol-1-yl)-2-methylpropylidene]hydroxylamine

C6H9ClN4O — CID 152759400

IUPACN-[2-(3-chloro-1,2,4-triazol-1-yl)-2-methylpropylidene]hydroxylamine
SMILESCC(C)(C=NO)n1cnc(Cl)n1
InChIInChI=1S/C6H9ClN4O/c1-6(2,3-9-12)11-4-8-5(7)10-11/h3-4,12H,1-2H3
InChIKeyXRTBKPORPJSASY-UHFFFAOYSA-N
MW188.62 g/mol
LogP1.13
Rot. Bonds2

About N-[2-(3-chloro-1,2,4-triazol-1-yl)-2-methylpropylidene]hydroxylamine

N-[2-(3-chloro-1,2,4-triazol-1-yl)-2-methylpropylidene]hydroxylamine (PubChem CID 152759400) has the molecular formula C6H9ClN4O and a molecular weight of 188.62 g/mol. Its IUPAC name is N-[2-(3-chloro-1,2,4-triazol-1-yl)-2-methylpropylidene]hydroxylamine.

Molecular Properties

Compound NameN-[2-(3-chloro-1,2,4-triazol-1-yl)-2-methylpropylidene]hydroxylamine
PubChem CID152759400
Molecular FormulaC6H9ClN4O
Molecular Weight188.62 g/mol
Exact Mass188.05
IUPAC NameN-[2-(3-chloro-1,2,4-triazol-1-yl)-2-methylpropylidene]hydroxylamine
SMILESCC(C)(C=NO)n1cnc(Cl)n1
InChIInChI=1S/C6H9ClN4O/c1-6(2,3-9-12)11-4-8-5(7)10-11/h3-4,12H,1-2H3
InChIKeyXRTBKPORPJSASY-UHFFFAOYSA-N
XLogP1.13
TPSA63.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.62
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 N-[2-(3-chloro-1,2,4-triazol-1-yl)-2-methylpropylidene]hydroxylamine?
The IUPAC name of N-[2-(3-chloro-1,2,4-triazol-1-yl)-2-methylpropylidene]hydroxylamine (CID 152759400) is N-[2-(3-chloro-1,2,4-triazol-1-yl)-2-methylpropylidene]hydroxylamine.
What is the SMILES notation for N-[2-(3-chloro-1,2,4-triazol-1-yl)-2-methylpropylidene]hydroxylamine?
The canonical SMILES for N-[2-(3-chloro-1,2,4-triazol-1-yl)-2-methylpropylidene]hydroxylamine is CC(C)(C=NO)n1cnc(Cl)n1.
What is the InChIKey of N-[2-(3-chloro-1,2,4-triazol-1-yl)-2-methylpropylidene]hydroxylamine?
The InChIKey is XRTBKPORPJSASY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9ClN4O/c1-6(2,3-9-12)11-4-8-5(7)10-11/h3-4,12H,1-2H3.
What are the key properties of N-[2-(3-chloro-1,2,4-triazol-1-yl)-2-methylpropylidene]hydroxylamine?
N-[2-(3-chloro-1,2,4-triazol-1-yl)-2-methylpropylidene]hydroxylamine has a molecular weight of 188.62 g/mol, XLogP of 1.13, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chloro-1,2,4-triazol-1-yl)-2-methylpropylidene]hydroxylamine is sourced from PubChem (CID 152759400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).