N-[4-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-2,3-dihydroinden-1-ylidene]hydroxylamine

C14H16N4O2 — CID 77098726

IUPACN-[4-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-2,3-dihydroinden-1-ylidene]hydroxylamine
SMILESCCn1ncnc1COc1cccc2c1CCC2=NO
InChIInChI=1S/C14H16N4O2/c1-2-18-14(15-9-16-18)8-20-13-5-3-4-10-11(13)6-7-12(10)17-19/h3-5,9,19H,2,6-8H2,1H3
InChIKeySUWJZJPJHDYXHT-UHFFFAOYSA-N
MW272.31 g/mol
LogP2.00
Rot. Bonds4

About N-[4-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-2,3-dihydroinden-1-ylidene]hydroxylamine

N-[4-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-2,3-dihydroinden-1-ylidene]hydroxylamine (PubChem CID 77098726) has the molecular formula C14H16N4O2 and a molecular weight of 272.31 g/mol. Its IUPAC name is N-[4-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-2,3-dihydroinden-1-ylidene]hydroxylamine.

Molecular Properties

Compound NameN-[4-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-2,3-dihydroinden-1-ylidene]hydroxylamine
PubChem CID77098726
Molecular FormulaC14H16N4O2
Molecular Weight272.31 g/mol
Exact Mass272.13
IUPAC NameN-[4-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-2,3-dihydroinden-1-ylidene]hydroxylamine
SMILESCCn1ncnc1COc1cccc2c1CCC2=NO
InChIInChI=1S/C14H16N4O2/c1-2-18-14(15-9-16-18)8-20-13-5-3-4-10-11(13)6-7-12(10)17-19/h3-5,9,19H,2,6-8H2,1H3
InChIKeySUWJZJPJHDYXHT-UHFFFAOYSA-N
XLogP2.00
TPSA72.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[4-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-2,3-dihydroinden-1-ylidene]hydroxylamine?
The IUPAC name of N-[4-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-2,3-dihydroinden-1-ylidene]hydroxylamine (CID 77098726) is N-[4-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-2,3-dihydroinden-1-ylidene]hydroxylamine.
What is the SMILES notation for N-[4-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-2,3-dihydroinden-1-ylidene]hydroxylamine?
The canonical SMILES for N-[4-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-2,3-dihydroinden-1-ylidene]hydroxylamine is CCn1ncnc1COc1cccc2c1CCC2=NO.
What is the InChIKey of N-[4-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-2,3-dihydroinden-1-ylidene]hydroxylamine?
The InChIKey is SUWJZJPJHDYXHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2/c1-2-18-14(15-9-16-18)8-20-13-5-3-4-10-11(13)6-7-12(10)17-19/h3-5,9,19H,2,6-8H2,1H3.
What are the key properties of N-[4-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-2,3-dihydroinden-1-ylidene]hydroxylamine?
N-[4-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-2,3-dihydroinden-1-ylidene]hydroxylamine has a molecular weight of 272.31 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-2,3-dihydroinden-1-ylidene]hydroxylamine is sourced from PubChem (CID 77098726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).