(1E,2E)-N-propan-2-yloxy-2-propan-2-yloxyimino-2-(1,2,4-triazol-1-yl)ethanimidoyl chloride

C10H16ClN5O2 — CID 129391415

IUPAC(1E,2E)-N-propan-2-yloxy-2-propan-2-yloxyimino-2-(1,2,4-triazol-1-yl)ethanimidoyl chloride
SMILESCC(C)O/N=C(Cl)\C(=N/OC(C)C)n1cncn1
InChIInChI=1S/C10H16ClN5O2/c1-7(2)17-14-9(11)10(15-18-8(3)4)16-6-12-5-13-16/h5-8H,1-4H3/b14-9+,15-10+
InChIKeyQZCMWMSZKHYHCK-AOEKMSOUSA-N
MW273.72 g/mol
LogP1.84
Rot. Bonds5

About (1E,2E)-N-propan-2-yloxy-2-propan-2-yloxyimino-2-(1,2,4-triazol-1-yl)ethanimidoyl chloride

(1E,2E)-N-propan-2-yloxy-2-propan-2-yloxyimino-2-(1,2,4-triazol-1-yl)ethanimidoyl chloride (PubChem CID 129391415) has the molecular formula C10H16ClN5O2 and a molecular weight of 273.72 g/mol. Its IUPAC name is (1E,2E)-N-propan-2-yloxy-2-propan-2-yloxyimino-2-(1,2,4-triazol-1-yl)ethanimidoyl chloride.

Molecular Properties

Compound Name(1E,2E)-N-propan-2-yloxy-2-propan-2-yloxyimino-2-(1,2,4-triazol-1-yl)ethanimidoyl chloride
PubChem CID129391415
Molecular FormulaC10H16ClN5O2
Molecular Weight273.72 g/mol
Exact Mass273.10
IUPAC Name(1E,2E)-N-propan-2-yloxy-2-propan-2-yloxyimino-2-(1,2,4-triazol-1-yl)ethanimidoyl chloride
SMILESCC(C)O/N=C(Cl)\C(=N/OC(C)C)n1cncn1
InChIInChI=1S/C10H16ClN5O2/c1-7(2)17-14-9(11)10(15-18-8(3)4)16-6-12-5-13-16/h5-8H,1-4H3/b14-9+,15-10+
InChIKeyQZCMWMSZKHYHCK-AOEKMSOUSA-N
XLogP1.84
TPSA73.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.72
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 (1E,2E)-N-propan-2-yloxy-2-propan-2-yloxyimino-2-(1,2,4-triazol-1-yl)ethanimidoyl chloride?
The IUPAC name of (1E,2E)-N-propan-2-yloxy-2-propan-2-yloxyimino-2-(1,2,4-triazol-1-yl)ethanimidoyl chloride (CID 129391415) is (1E,2E)-N-propan-2-yloxy-2-propan-2-yloxyimino-2-(1,2,4-triazol-1-yl)ethanimidoyl chloride.
What is the SMILES notation for (1E,2E)-N-propan-2-yloxy-2-propan-2-yloxyimino-2-(1,2,4-triazol-1-yl)ethanimidoyl chloride?
The canonical SMILES for (1E,2E)-N-propan-2-yloxy-2-propan-2-yloxyimino-2-(1,2,4-triazol-1-yl)ethanimidoyl chloride is CC(C)O/N=C(Cl)\C(=N/OC(C)C)n1cncn1.
What is the InChIKey of (1E,2E)-N-propan-2-yloxy-2-propan-2-yloxyimino-2-(1,2,4-triazol-1-yl)ethanimidoyl chloride?
The InChIKey is QZCMWMSZKHYHCK-AOEKMSOUSA-N. The full InChI is InChI=1S/C10H16ClN5O2/c1-7(2)17-14-9(11)10(15-18-8(3)4)16-6-12-5-13-16/h5-8H,1-4H3/b14-9+,15-10+.
What are the key properties of (1E,2E)-N-propan-2-yloxy-2-propan-2-yloxyimino-2-(1,2,4-triazol-1-yl)ethanimidoyl chloride?
(1E,2E)-N-propan-2-yloxy-2-propan-2-yloxyimino-2-(1,2,4-triazol-1-yl)ethanimidoyl chloride has a molecular weight of 273.72 g/mol, XLogP of 1.84, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,2E)-N-propan-2-yloxy-2-propan-2-yloxyimino-2-(1,2,4-triazol-1-yl)ethanimidoyl chloride is sourced from PubChem (CID 129391415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).