N-[1-[3-[(2-propyl-1,2,4-triazol-3-yl)methoxy]phenyl]ethylidene]hydroxylamine

C14H18N4O2 — CID 77098693

IUPACN-[1-[3-[(2-propyl-1,2,4-triazol-3-yl)methoxy]phenyl]ethylidene]hydroxylamine
SMILESCCCn1ncnc1COc1cccc(C(C)=NO)c1
InChIInChI=1S/C14H18N4O2/c1-3-7-18-14(15-10-16-18)9-20-13-6-4-5-12(8-13)11(2)17-19/h4-6,8,10,19H,3,7,9H2,1-2H3
InChIKeyAKBHDISARSFXIK-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.47
Rot. Bonds6

About N-[1-[3-[(2-propyl-1,2,4-triazol-3-yl)methoxy]phenyl]ethylidene]hydroxylamine

N-[1-[3-[(2-propyl-1,2,4-triazol-3-yl)methoxy]phenyl]ethylidene]hydroxylamine (PubChem CID 77098693) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is N-[1-[3-[(2-propyl-1,2,4-triazol-3-yl)methoxy]phenyl]ethylidene]hydroxylamine.

Molecular Properties

Compound NameN-[1-[3-[(2-propyl-1,2,4-triazol-3-yl)methoxy]phenyl]ethylidene]hydroxylamine
PubChem CID77098693
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC NameN-[1-[3-[(2-propyl-1,2,4-triazol-3-yl)methoxy]phenyl]ethylidene]hydroxylamine
SMILESCCCn1ncnc1COc1cccc(C(C)=NO)c1
InChIInChI=1S/C14H18N4O2/c1-3-7-18-14(15-10-16-18)9-20-13-6-4-5-12(8-13)11(2)17-19/h4-6,8,10,19H,3,7,9H2,1-2H3
InChIKeyAKBHDISARSFXIK-UHFFFAOYSA-N
XLogP2.47
TPSA72.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.47
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-[1-[3-[(2-propyl-1,2,4-triazol-3-yl)methoxy]phenyl]ethylidene]hydroxylamine?
The IUPAC name of N-[1-[3-[(2-propyl-1,2,4-triazol-3-yl)methoxy]phenyl]ethylidene]hydroxylamine (CID 77098693) is N-[1-[3-[(2-propyl-1,2,4-triazol-3-yl)methoxy]phenyl]ethylidene]hydroxylamine.
What is the SMILES notation for N-[1-[3-[(2-propyl-1,2,4-triazol-3-yl)methoxy]phenyl]ethylidene]hydroxylamine?
The canonical SMILES for N-[1-[3-[(2-propyl-1,2,4-triazol-3-yl)methoxy]phenyl]ethylidene]hydroxylamine is CCCn1ncnc1COc1cccc(C(C)=NO)c1.
What is the InChIKey of N-[1-[3-[(2-propyl-1,2,4-triazol-3-yl)methoxy]phenyl]ethylidene]hydroxylamine?
The InChIKey is AKBHDISARSFXIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2/c1-3-7-18-14(15-10-16-18)9-20-13-6-4-5-12(8-13)11(2)17-19/h4-6,8,10,19H,3,7,9H2,1-2H3.
What are the key properties of N-[1-[3-[(2-propyl-1,2,4-triazol-3-yl)methoxy]phenyl]ethylidene]hydroxylamine?
N-[1-[3-[(2-propyl-1,2,4-triazol-3-yl)methoxy]phenyl]ethylidene]hydroxylamine has a molecular weight of 274.32 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-[(2-propyl-1,2,4-triazol-3-yl)methoxy]phenyl]ethylidene]hydroxylamine is sourced from PubChem (CID 77098693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).