(NZ)-N-[(4R)-4-phenyl-4-(1,2,4-triazol-1-yl)butan-2-ylidene]hydroxylamine

C12H14N4O — CID 40530681

IUPAC(NZ)-N-[(4R)-4-phenyl-4-(1,2,4-triazol-1-yl)butan-2-ylidene]hydroxylamine
SMILESC/C(C[C@H](c1ccccc1)n1cncn1)=N/O
InChIInChI=1S/C12H14N4O/c1-10(15-17)7-12(16-9-13-8-14-16)11-5-3-2-4-6-11/h2-6,8-9,12,17H,7H2,1H3/b15-10-/t12-/m1/s1
InChIKeyDKKVDSCHGCCXBW-DYTQJMLRSA-N
MW230.27 g/mol
LogP2.11
Rot. Bonds4

About (NZ)-N-[(4R)-4-phenyl-4-(1,2,4-triazol-1-yl)butan-2-ylidene]hydroxylamine

(NZ)-N-[(4R)-4-phenyl-4-(1,2,4-triazol-1-yl)butan-2-ylidene]hydroxylamine (PubChem CID 40530681) has the molecular formula C12H14N4O and a molecular weight of 230.27 g/mol. Its IUPAC name is (NZ)-N-[(4R)-4-phenyl-4-(1,2,4-triazol-1-yl)butan-2-ylidene]hydroxylamine.

Molecular Properties

Compound Name(NZ)-N-[(4R)-4-phenyl-4-(1,2,4-triazol-1-yl)butan-2-ylidene]hydroxylamine
PubChem CID40530681
Molecular FormulaC12H14N4O
Molecular Weight230.27 g/mol
Exact Mass230.12
IUPAC Name(NZ)-N-[(4R)-4-phenyl-4-(1,2,4-triazol-1-yl)butan-2-ylidene]hydroxylamine
SMILESC/C(C[C@H](c1ccccc1)n1cncn1)=N/O
InChIInChI=1S/C12H14N4O/c1-10(15-17)7-12(16-9-13-8-14-16)11-5-3-2-4-6-11/h2-6,8-9,12,17H,7H2,1H3/b15-10-/t12-/m1/s1
InChIKeyDKKVDSCHGCCXBW-DYTQJMLRSA-N
XLogP2.11
TPSA63.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 52.11
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 (NZ)-N-[(4R)-4-phenyl-4-(1,2,4-triazol-1-yl)butan-2-ylidene]hydroxylamine?
The IUPAC name of (NZ)-N-[(4R)-4-phenyl-4-(1,2,4-triazol-1-yl)butan-2-ylidene]hydroxylamine (CID 40530681) is (NZ)-N-[(4R)-4-phenyl-4-(1,2,4-triazol-1-yl)butan-2-ylidene]hydroxylamine.
What is the SMILES notation for (NZ)-N-[(4R)-4-phenyl-4-(1,2,4-triazol-1-yl)butan-2-ylidene]hydroxylamine?
The canonical SMILES for (NZ)-N-[(4R)-4-phenyl-4-(1,2,4-triazol-1-yl)butan-2-ylidene]hydroxylamine is C/C(C[C@H](c1ccccc1)n1cncn1)=N/O.
What is the InChIKey of (NZ)-N-[(4R)-4-phenyl-4-(1,2,4-triazol-1-yl)butan-2-ylidene]hydroxylamine?
The InChIKey is DKKVDSCHGCCXBW-DYTQJMLRSA-N. The full InChI is InChI=1S/C12H14N4O/c1-10(15-17)7-12(16-9-13-8-14-16)11-5-3-2-4-6-11/h2-6,8-9,12,17H,7H2,1H3/b15-10-/t12-/m1/s1.
What are the key properties of (NZ)-N-[(4R)-4-phenyl-4-(1,2,4-triazol-1-yl)butan-2-ylidene]hydroxylamine?
(NZ)-N-[(4R)-4-phenyl-4-(1,2,4-triazol-1-yl)butan-2-ylidene]hydroxylamine has a molecular weight of 230.27 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (NZ)-N-[(4R)-4-phenyl-4-(1,2,4-triazol-1-yl)butan-2-ylidene]hydroxylamine is sourced from PubChem (CID 40530681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).