(NZ)-N-[1-(2-chloro-4-methylphenyl)-2-(1,2,4-triazol-1-yl)ethylidene]hydroxylamine

C11H11ClN4O — CID 20514637

IUPAC(NZ)-N-[1-(2-chloro-4-methylphenyl)-2-(1,2,4-triazol-1-yl)ethylidene]hydroxylamine
SMILESCc1ccc(/C(Cn2cncn2)=N/O)c(Cl)c1
InChIInChI=1S/C11H11ClN4O/c1-8-2-3-9(10(12)4-8)11(15-17)5-16-7-13-6-14-16/h2-4,6-7,17H,5H2,1H3/b15-11+
InChIKeyCCKUWUDMEQGHHX-RVDMUPIBSA-N
MW250.69 g/mol
LogP2.12
Rot. Bonds3

About (NZ)-N-[1-(2-chloro-4-methylphenyl)-2-(1,2,4-triazol-1-yl)ethylidene]hydroxylamine

(NZ)-N-[1-(2-chloro-4-methylphenyl)-2-(1,2,4-triazol-1-yl)ethylidene]hydroxylamine (PubChem CID 20514637) has the molecular formula C11H11ClN4O and a molecular weight of 250.69 g/mol. Its IUPAC name is (NZ)-N-[1-(2-chloro-4-methylphenyl)-2-(1,2,4-triazol-1-yl)ethylidene]hydroxylamine.

Molecular Properties

Compound Name(NZ)-N-[1-(2-chloro-4-methylphenyl)-2-(1,2,4-triazol-1-yl)ethylidene]hydroxylamine
PubChem CID20514637
Molecular FormulaC11H11ClN4O
Molecular Weight250.69 g/mol
Exact Mass250.06
IUPAC Name(NZ)-N-[1-(2-chloro-4-methylphenyl)-2-(1,2,4-triazol-1-yl)ethylidene]hydroxylamine
SMILESCc1ccc(/C(Cn2cncn2)=N/O)c(Cl)c1
InChIInChI=1S/C11H11ClN4O/c1-8-2-3-9(10(12)4-8)11(15-17)5-16-7-13-6-14-16/h2-4,6-7,17H,5H2,1H3/b15-11+
InChIKeyCCKUWUDMEQGHHX-RVDMUPIBSA-N
XLogP2.12
TPSA63.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.69
LogP ≤ 52.12
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-[1-(2-chloro-4-methylphenyl)-2-(1,2,4-triazol-1-yl)ethylidene]hydroxylamine?
The IUPAC name of (NZ)-N-[1-(2-chloro-4-methylphenyl)-2-(1,2,4-triazol-1-yl)ethylidene]hydroxylamine (CID 20514637) is (NZ)-N-[1-(2-chloro-4-methylphenyl)-2-(1,2,4-triazol-1-yl)ethylidene]hydroxylamine.
What is the SMILES notation for (NZ)-N-[1-(2-chloro-4-methylphenyl)-2-(1,2,4-triazol-1-yl)ethylidene]hydroxylamine?
The canonical SMILES for (NZ)-N-[1-(2-chloro-4-methylphenyl)-2-(1,2,4-triazol-1-yl)ethylidene]hydroxylamine is Cc1ccc(/C(Cn2cncn2)=N/O)c(Cl)c1.
What is the InChIKey of (NZ)-N-[1-(2-chloro-4-methylphenyl)-2-(1,2,4-triazol-1-yl)ethylidene]hydroxylamine?
The InChIKey is CCKUWUDMEQGHHX-RVDMUPIBSA-N. The full InChI is InChI=1S/C11H11ClN4O/c1-8-2-3-9(10(12)4-8)11(15-17)5-16-7-13-6-14-16/h2-4,6-7,17H,5H2,1H3/b15-11+.
What are the key properties of (NZ)-N-[1-(2-chloro-4-methylphenyl)-2-(1,2,4-triazol-1-yl)ethylidene]hydroxylamine?
(NZ)-N-[1-(2-chloro-4-methylphenyl)-2-(1,2,4-triazol-1-yl)ethylidene]hydroxylamine has a molecular weight of 250.69 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (NZ)-N-[1-(2-chloro-4-methylphenyl)-2-(1,2,4-triazol-1-yl)ethylidene]hydroxylamine is sourced from PubChem (CID 20514637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).