[(E)-[(2,2-dimethyl-3,4-dihydrochromen-7-yl)-(1,2,4-triazol-1-yl)methylidene]amino] acetate

C16H18N4O3 — CID 139753997

IUPAC[(E)-[(2,2-dimethyl-3,4-dihydrochromen-7-yl)-(1,2,4-triazol-1-yl)methylidene]amino] acetate
SMILESCC(=O)O/N=C(\c1ccc2c(c1)OC(C)(C)CC2)n1cncn1
InChIInChI=1S/C16H18N4O3/c1-11(21)23-19-15(20-10-17-9-18-20)13-5-4-12-6-7-16(2,3)22-14(12)8-13/h4-5,8-10H,6-7H2,1-3H3/b19-15+
InChIKeyCCTQGFXCOKKDOH-XDJHFCHBSA-N
MW314.35 g/mol
LogP2.15
Rot. Bonds2

About [(E)-[(2,2-dimethyl-3,4-dihydrochromen-7-yl)-(1,2,4-triazol-1-yl)methylidene]amino] acetate

[(E)-[(2,2-dimethyl-3,4-dihydrochromen-7-yl)-(1,2,4-triazol-1-yl)methylidene]amino] acetate (PubChem CID 139753997) has the molecular formula C16H18N4O3 and a molecular weight of 314.35 g/mol. Its IUPAC name is [(E)-[(2,2-dimethyl-3,4-dihydrochromen-7-yl)-(1,2,4-triazol-1-yl)methylidene]amino] acetate.

Molecular Properties

Compound Name[(E)-[(2,2-dimethyl-3,4-dihydrochromen-7-yl)-(1,2,4-triazol-1-yl)methylidene]amino] acetate
PubChem CID139753997
Molecular FormulaC16H18N4O3
Molecular Weight314.35 g/mol
Exact Mass314.14
IUPAC Name[(E)-[(2,2-dimethyl-3,4-dihydrochromen-7-yl)-(1,2,4-triazol-1-yl)methylidene]amino] acetate
SMILESCC(=O)O/N=C(\c1ccc2c(c1)OC(C)(C)CC2)n1cncn1
InChIInChI=1S/C16H18N4O3/c1-11(21)23-19-15(20-10-17-9-18-20)13-5-4-12-6-7-16(2,3)22-14(12)8-13/h4-5,8-10H,6-7H2,1-3H3/b19-15+
InChIKeyCCTQGFXCOKKDOH-XDJHFCHBSA-N
XLogP2.15
TPSA78.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 52.15
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': 'oxime_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 [(E)-[(2,2-dimethyl-3,4-dihydrochromen-7-yl)-(1,2,4-triazol-1-yl)methylidene]amino] acetate?
The IUPAC name of [(E)-[(2,2-dimethyl-3,4-dihydrochromen-7-yl)-(1,2,4-triazol-1-yl)methylidene]amino] acetate (CID 139753997) is [(E)-[(2,2-dimethyl-3,4-dihydrochromen-7-yl)-(1,2,4-triazol-1-yl)methylidene]amino] acetate.
What is the SMILES notation for [(E)-[(2,2-dimethyl-3,4-dihydrochromen-7-yl)-(1,2,4-triazol-1-yl)methylidene]amino] acetate?
The canonical SMILES for [(E)-[(2,2-dimethyl-3,4-dihydrochromen-7-yl)-(1,2,4-triazol-1-yl)methylidene]amino] acetate is CC(=O)O/N=C(\c1ccc2c(c1)OC(C)(C)CC2)n1cncn1.
What is the InChIKey of [(E)-[(2,2-dimethyl-3,4-dihydrochromen-7-yl)-(1,2,4-triazol-1-yl)methylidene]amino] acetate?
The InChIKey is CCTQGFXCOKKDOH-XDJHFCHBSA-N. The full InChI is InChI=1S/C16H18N4O3/c1-11(21)23-19-15(20-10-17-9-18-20)13-5-4-12-6-7-16(2,3)22-14(12)8-13/h4-5,8-10H,6-7H2,1-3H3/b19-15+.
What are the key properties of [(E)-[(2,2-dimethyl-3,4-dihydrochromen-7-yl)-(1,2,4-triazol-1-yl)methylidene]amino] acetate?
[(E)-[(2,2-dimethyl-3,4-dihydrochromen-7-yl)-(1,2,4-triazol-1-yl)methylidene]amino] acetate has a molecular weight of 314.35 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[(2,2-dimethyl-3,4-dihydrochromen-7-yl)-(1,2,4-triazol-1-yl)methylidene]amino] acetate is sourced from PubChem (CID 139753997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).