(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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Related Compounds

1-(2,4-dichlorophenyl)-N-[(2,4-dichlorophenyl)methoxy]-2-(1,2,4-triazol-1-yl)ethanimine
CID 54420429
1-[2-(2,4-dichlorophenyl)prop-2-enyl]-1,2,4-triazole
CID 10587009
3-(2-chloro-4-methylphenyl)-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]benzoic acid
CID 175853367
1-[2-chloro-4-(2,4,6-trimethylphenoxy)phenyl]-2-(1,2,4-triazol-1-yl)ethanone
CID 90161958
N'-hydroxy-2-(1,2,4-triazol-1-yl)ethanimidamide
CID 6285578
1-(3,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)ethanone
CID 10038017
N-[(Z)-[1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethylidene]amino]-4-(4-methylphenyl)-1,3-thiazol-2-amine
CID 177450317
2-[(E)-C-butyl-N-hydroxycarbonimidoyl]-5-methylphenol
CID 135589132
N-(4-acetyl-3-chlorophenyl)-4-(1,2,4-triazol-1-yl)butanamide
CID 75455006
(2-chloro-4-methylphenyl)-(1-ethylpyrazol-4-yl)methanone
CID 106864825
N-[(4-bromo-2-chlorophenyl)methyl]-2-(1,2,4-triazol-1-yl)acetamide
CID 47444956
methyl (2R)-2-(4-bromo-2-chlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propanoate
CID 124709759

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).