N-[4-chloro-2-(1H-1,2,4-triazol-5-yl)phenyl]ethanimidoyl chloride

C10H8Cl2N4 — CID 59320577

IUPACN-[4-chloro-2-(1H-1,2,4-triazol-5-yl)phenyl]ethanimidoyl chloride
SMILESC/C(Cl)=N\c1ccc(Cl)cc1-c1ncn[nH]1
InChIInChI=1S/C10H8Cl2N4/c1-6(11)15-9-3-2-7(12)4-8(9)10-13-5-14-16-10/h2-5H,1H3,(H,13,14,16)/b15-6+
InChIKeyKXFFHBKUDQGUST-GIDUJCDVSA-N
MW255.11 g/mol
LogP3.41
Rot. Bonds2

About N-[4-chloro-2-(1H-1,2,4-triazol-5-yl)phenyl]ethanimidoyl chloride

N-[4-chloro-2-(1H-1,2,4-triazol-5-yl)phenyl]ethanimidoyl chloride (PubChem CID 59320577) has the molecular formula C10H8Cl2N4 and a molecular weight of 255.11 g/mol. Its IUPAC name is N-[4-chloro-2-(1H-1,2,4-triazol-5-yl)phenyl]ethanimidoyl chloride.

Molecular Properties

Compound NameN-[4-chloro-2-(1H-1,2,4-triazol-5-yl)phenyl]ethanimidoyl chloride
PubChem CID59320577
Molecular FormulaC10H8Cl2N4
Molecular Weight255.11 g/mol
Exact Mass254.01
IUPAC NameN-[4-chloro-2-(1H-1,2,4-triazol-5-yl)phenyl]ethanimidoyl chloride
SMILESC/C(Cl)=N\c1ccc(Cl)cc1-c1ncn[nH]1
InChIInChI=1S/C10H8Cl2N4/c1-6(11)15-9-3-2-7(12)4-8(9)10-13-5-14-16-10/h2-5H,1H3,(H,13,14,16)/b15-6+
InChIKeyKXFFHBKUDQGUST-GIDUJCDVSA-N
XLogP3.41
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.11
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-(1H-1,2,4-triazol-5-yl)phenyl]ethanimidoyl chloride?
The IUPAC name of N-[4-chloro-2-(1H-1,2,4-triazol-5-yl)phenyl]ethanimidoyl chloride (CID 59320577) is N-[4-chloro-2-(1H-1,2,4-triazol-5-yl)phenyl]ethanimidoyl chloride.
What is the SMILES notation for N-[4-chloro-2-(1H-1,2,4-triazol-5-yl)phenyl]ethanimidoyl chloride?
The canonical SMILES for N-[4-chloro-2-(1H-1,2,4-triazol-5-yl)phenyl]ethanimidoyl chloride is C/C(Cl)=N\c1ccc(Cl)cc1-c1ncn[nH]1.
What is the InChIKey of N-[4-chloro-2-(1H-1,2,4-triazol-5-yl)phenyl]ethanimidoyl chloride?
The InChIKey is KXFFHBKUDQGUST-GIDUJCDVSA-N. The full InChI is InChI=1S/C10H8Cl2N4/c1-6(11)15-9-3-2-7(12)4-8(9)10-13-5-14-16-10/h2-5H,1H3,(H,13,14,16)/b15-6+.
What are the key properties of N-[4-chloro-2-(1H-1,2,4-triazol-5-yl)phenyl]ethanimidoyl chloride?
N-[4-chloro-2-(1H-1,2,4-triazol-5-yl)phenyl]ethanimidoyl chloride has a molecular weight of 255.11 g/mol, XLogP of 3.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-(1H-1,2,4-triazol-5-yl)phenyl]ethanimidoyl chloride is sourced from PubChem (CID 59320577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).