2-chloro-N'-(2-methylbenzotriazol-4-yl)ethanimidamide

C9H10ClN5 — CID 169365927

IUPAC2-chloro-N'-(2-methylbenzotriazol-4-yl)ethanimidamide
SMILESCn1nc2cccc(/N=C(/N)CCl)c2n1
InChIInChI=1S/C9H10ClN5/c1-15-13-7-4-2-3-6(9(7)14-15)12-8(11)5-10/h2-4H,5H2,1H3,(H2,11,12)
InChIKeyVEMAYMCCSNJPRY-UHFFFAOYSA-N
MW223.67 g/mol
LogP1.20
Rot. Bonds2

About 2-chloro-N'-(2-methylbenzotriazol-4-yl)ethanimidamide

2-chloro-N'-(2-methylbenzotriazol-4-yl)ethanimidamide (PubChem CID 169365927) has the molecular formula C9H10ClN5 and a molecular weight of 223.67 g/mol. Its IUPAC name is 2-chloro-N'-(2-methylbenzotriazol-4-yl)ethanimidamide.

Molecular Properties

Compound Name2-chloro-N'-(2-methylbenzotriazol-4-yl)ethanimidamide
PubChem CID169365927
Molecular FormulaC9H10ClN5
Molecular Weight223.67 g/mol
Exact Mass223.06
IUPAC Name2-chloro-N'-(2-methylbenzotriazol-4-yl)ethanimidamide
SMILESCn1nc2cccc(/N=C(/N)CCl)c2n1
InChIInChI=1S/C9H10ClN5/c1-15-13-7-4-2-3-6(9(7)14-15)12-8(11)5-10/h2-4H,5H2,1H3,(H2,11,12)
InChIKeyVEMAYMCCSNJPRY-UHFFFAOYSA-N
XLogP1.20
TPSA69.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.67
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N'-(3-chloro-2-methylphenyl)ethanimidamide
CID 169369825
2-chloro-N'-[2-(2-methylphenyl)phenyl]ethanimidamide
CID 169367126
N'-[2-(1H-benzimidazol-2-yl)phenyl]-2-chloroethanimidamide
CID 169365402
N'-(2-butoxyphenyl)-2-chloroethanimidamide
CID 169368773
1-[2-[(1-amino-2-chloroethylidene)amino]phenyl]pyrazole-3-carboxylic acid
CID 169368736
N'-(2-bromo-6-methylphenyl)-2-chloroethanimidamide
CID 169365280
3-[2-[(1-amino-2-chloroethylidene)amino]phenyl]-N-methylpropanamide
CID 169365900
2-chloro-N'-(2,3-dimethylindazol-6-yl)ethanimidamide
CID 169365267
2-chloro-N'-(4-cyclopropylnaphthalen-1-yl)ethanimidamide
CID 169365351
2-chloro-N'-(5-nitronaphthalen-1-yl)ethanimidamide
CID 169367967
2-chloro-N'-(2,4-dimethylphenyl)ethanimidamide
CID 169365317
2-chloro-N'-(3-fluoro-2,4-dimethylphenyl)ethanimidamide
CID 169368780

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N'-(2-methylbenzotriazol-4-yl)ethanimidamide?
The IUPAC name of 2-chloro-N'-(2-methylbenzotriazol-4-yl)ethanimidamide (CID 169365927) is 2-chloro-N'-(2-methylbenzotriazol-4-yl)ethanimidamide.
What is the SMILES notation for 2-chloro-N'-(2-methylbenzotriazol-4-yl)ethanimidamide?
The canonical SMILES for 2-chloro-N'-(2-methylbenzotriazol-4-yl)ethanimidamide is Cn1nc2cccc(/N=C(/N)CCl)c2n1.
What is the InChIKey of 2-chloro-N'-(2-methylbenzotriazol-4-yl)ethanimidamide?
The InChIKey is VEMAYMCCSNJPRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClN5/c1-15-13-7-4-2-3-6(9(7)14-15)12-8(11)5-10/h2-4H,5H2,1H3,(H2,11,12).
What are the key properties of 2-chloro-N'-(2-methylbenzotriazol-4-yl)ethanimidamide?
2-chloro-N'-(2-methylbenzotriazol-4-yl)ethanimidamide has a molecular weight of 223.67 g/mol, XLogP of 1.20, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N'-(2-methylbenzotriazol-4-yl)ethanimidamide is sourced from PubChem (CID 169365927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).