methyl 3-(5-chloro-1H-1,2,4-triazol-3-yl)prop-2-enoate

C6H6ClN3O2 — CID 71964782

IUPACmethyl 3-(5-chloro-1H-1,2,4-triazol-3-yl)prop-2-enoate
SMILESCOC(=O)C=Cc1n[nH]c(Cl)n1
InChIInChI=1S/C6H6ClN3O2/c1-12-5(11)3-2-4-8-6(7)10-9-4/h2-3H,1H3,(H,8,9,10)
InChIKeyITDXJJYTVKMMEJ-UHFFFAOYSA-N
MW187.59 g/mol
LogP0.64
Rot. Bonds2

About methyl 3-(5-chloro-1H-1,2,4-triazol-3-yl)prop-2-enoate

methyl 3-(5-chloro-1H-1,2,4-triazol-3-yl)prop-2-enoate (PubChem CID 71964782) has the molecular formula C6H6ClN3O2 and a molecular weight of 187.59 g/mol. Its IUPAC name is methyl 3-(5-chloro-1H-1,2,4-triazol-3-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-(5-chloro-1H-1,2,4-triazol-3-yl)prop-2-enoate
PubChem CID71964782
Molecular FormulaC6H6ClN3O2
Molecular Weight187.59 g/mol
Exact Mass187.01
IUPAC Namemethyl 3-(5-chloro-1H-1,2,4-triazol-3-yl)prop-2-enoate
SMILESCOC(=O)C=Cc1n[nH]c(Cl)n1
InChIInChI=1S/C6H6ClN3O2/c1-12-5(11)3-2-4-8-6(7)10-9-4/h2-3H,1H3,(H,8,9,10)
InChIKeyITDXJJYTVKMMEJ-UHFFFAOYSA-N
XLogP0.64
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.59
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[4-methyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]prop-2-enoate
CID 57297504
(E)-3-(5-methyl-1H-1,2,4-triazol-3-yl)prop-2-enoic acid
CID 23528312
methyl 3-(6-oxo-1H-pyridazin-3-yl)prop-2-enoate
CID 169478643
methyl 3-(2-chloro-4-methylpyrimidin-5-yl)prop-2-enoate
CID 169478723
methyl 3-(4-amino-2-chloropyrimidin-5-yl)prop-2-enoate
CID 169478827
methyl 3-(6-chloro-2-methoxypyrimidin-4-yl)prop-2-enoate
CID 131733909
methyl 3-(5-amino-6-chloro-2-pyridinyl)prop-2-enoate
CID 169478728
methyl (E)-3-[3,5-bis[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 11823692
methyl 3-(3,4,5-trichlorophenyl)prop-2-enoate
CID 169478850
methyl (E)-3-[2-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-6-phenyl-2-pyridinyl]-6-phenyl-4-pyridinyl]prop-2-enoate
CID 102441695
dimethyl octa-2,4,6-trienedioate
CID 5250542
methyl 3-(4-chloro-3,5-difluorophenyl)prop-2-enoate
CID 169478853

Frequently Asked Questions

What is the IUPAC name of methyl 3-(5-chloro-1H-1,2,4-triazol-3-yl)prop-2-enoate?
The IUPAC name of methyl 3-(5-chloro-1H-1,2,4-triazol-3-yl)prop-2-enoate (CID 71964782) is methyl 3-(5-chloro-1H-1,2,4-triazol-3-yl)prop-2-enoate.
What is the SMILES notation for methyl 3-(5-chloro-1H-1,2,4-triazol-3-yl)prop-2-enoate?
The canonical SMILES for methyl 3-(5-chloro-1H-1,2,4-triazol-3-yl)prop-2-enoate is COC(=O)C=Cc1n[nH]c(Cl)n1.
What is the InChIKey of methyl 3-(5-chloro-1H-1,2,4-triazol-3-yl)prop-2-enoate?
The InChIKey is ITDXJJYTVKMMEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClN3O2/c1-12-5(11)3-2-4-8-6(7)10-9-4/h2-3H,1H3,(H,8,9,10).
What are the key properties of methyl 3-(5-chloro-1H-1,2,4-triazol-3-yl)prop-2-enoate?
methyl 3-(5-chloro-1H-1,2,4-triazol-3-yl)prop-2-enoate has a molecular weight of 187.59 g/mol, XLogP of 0.64, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5-chloro-1H-1,2,4-triazol-3-yl)prop-2-enoate is sourced from PubChem (CID 71964782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).