(E)-2-methyl-3-(1-methyltriazol-4-yl)prop-2-enoyl chloride

C7H8ClN3O — CID 88503766

IUPAC(E)-2-methyl-3-(1-methyltriazol-4-yl)prop-2-enoyl chloride
SMILESC/C(=C\c1cn(C)nn1)C(=O)Cl
InChIInChI=1S/C7H8ClN3O/c1-5(7(8)12)3-6-4-11(2)10-9-6/h3-4H,1-2H3/b5-3+
InChIKeyKZYVSMPCOBQGLN-HWKANZROSA-N
MW185.61 g/mol
LogP0.98
Rot. Bonds2

About (E)-2-methyl-3-(1-methyltriazol-4-yl)prop-2-enoyl chloride

(E)-2-methyl-3-(1-methyltriazol-4-yl)prop-2-enoyl chloride (PubChem CID 88503766) has the molecular formula C7H8ClN3O and a molecular weight of 185.61 g/mol. Its IUPAC name is (E)-2-methyl-3-(1-methyltriazol-4-yl)prop-2-enoyl chloride.

Molecular Properties

Compound Name(E)-2-methyl-3-(1-methyltriazol-4-yl)prop-2-enoyl chloride
PubChem CID88503766
Molecular FormulaC7H8ClN3O
Molecular Weight185.61 g/mol
Exact Mass185.04
IUPAC Name(E)-2-methyl-3-(1-methyltriazol-4-yl)prop-2-enoyl chloride
SMILESC/C(=C\c1cn(C)nn1)C(=O)Cl
InChIInChI=1S/C7H8ClN3O/c1-5(7(8)12)3-6-4-11(2)10-9-6/h3-4H,1-2H3/b5-3+
InChIKeyKZYVSMPCOBQGLN-HWKANZROSA-N
XLogP0.98
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.61
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(E)-(1-methyltriazol-4-yl)methylideneamino] acetate
CID 87078643
ethane;1-(1-methyltriazol-4-yl)ethanone
CID 142493960
ethyl 3-(1-methyltriazol-4-yl)prop-2-enoate
CID 123774652
S-(1-methyltriazol-4-yl) ethanethioate
CID 71334123
(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[1-(1-methyltriazol-4-yl)prop-1-en-2-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 57100333
(1-methyltriazol-4-yl)methyl acetate
CID 89224817
N-(3-chlorobutan-2-yl)-1-methyltriazole-4-carboxamide
CID 130835452
2-(1-methyltriazol-4-yl)acetic acid
CID 58281215
azane;4-bromo-1-methyltriazole
CID 146597860
3-hydroxy-3-(1-methyltriazol-4-yl)propanal
CID 130599232
3-methyl-1-(1-methyltriazol-4-yl)but-3-en-2-one
CID 107047590
5-acetyl-3-methyl-1-[(1-methyltriazol-4-yl)methyl]pyrimidine-2,4-dione
CID 103867554

Frequently Asked Questions

What is the IUPAC name of (E)-2-methyl-3-(1-methyltriazol-4-yl)prop-2-enoyl chloride?
The IUPAC name of (E)-2-methyl-3-(1-methyltriazol-4-yl)prop-2-enoyl chloride (CID 88503766) is (E)-2-methyl-3-(1-methyltriazol-4-yl)prop-2-enoyl chloride.
What is the SMILES notation for (E)-2-methyl-3-(1-methyltriazol-4-yl)prop-2-enoyl chloride?
The canonical SMILES for (E)-2-methyl-3-(1-methyltriazol-4-yl)prop-2-enoyl chloride is C/C(=C\c1cn(C)nn1)C(=O)Cl.
What is the InChIKey of (E)-2-methyl-3-(1-methyltriazol-4-yl)prop-2-enoyl chloride?
The InChIKey is KZYVSMPCOBQGLN-HWKANZROSA-N. The full InChI is InChI=1S/C7H8ClN3O/c1-5(7(8)12)3-6-4-11(2)10-9-6/h3-4H,1-2H3/b5-3+.
What are the key properties of (E)-2-methyl-3-(1-methyltriazol-4-yl)prop-2-enoyl chloride?
(E)-2-methyl-3-(1-methyltriazol-4-yl)prop-2-enoyl chloride has a molecular weight of 185.61 g/mol, XLogP of 0.98, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-3-(1-methyltriazol-4-yl)prop-2-enoyl chloride is sourced from PubChem (CID 88503766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).