propan-2-yl (Z)-3-[3-(2,6-dichloro-4-pyridinyl)-1,2,4-triazol-1-yl]prop-2-enoate

C13H12Cl2N4O2 — CID 58503695

IUPACpropan-2-yl (Z)-3-[3-(2,6-dichloro-4-pyridinyl)-1,2,4-triazol-1-yl]prop-2-enoate
SMILESCC(C)OC(=O)/C=C\n1cnc(-c2cc(Cl)nc(Cl)c2)n1
InChIInChI=1S/C13H12Cl2N4O2/c1-8(2)21-12(20)3-4-19-7-16-13(18-19)9-5-10(14)17-11(15)6-9/h3-8H,1-2H3/b4-3-
InChIKeyBKFNGYQKJRMFGX-ARJAWSKDSA-N
MW327.17 g/mol
LogP3.07
Rot. Bonds4

About propan-2-yl (Z)-3-[3-(2,6-dichloro-4-pyridinyl)-1,2,4-triazol-1-yl]prop-2-enoate

propan-2-yl (Z)-3-[3-(2,6-dichloro-4-pyridinyl)-1,2,4-triazol-1-yl]prop-2-enoate (PubChem CID 58503695) has the molecular formula C13H12Cl2N4O2 and a molecular weight of 327.17 g/mol. Its IUPAC name is propan-2-yl (Z)-3-[3-(2,6-dichloro-4-pyridinyl)-1,2,4-triazol-1-yl]prop-2-enoate.

Molecular Properties

Compound Namepropan-2-yl (Z)-3-[3-(2,6-dichloro-4-pyridinyl)-1,2,4-triazol-1-yl]prop-2-enoate
PubChem CID58503695
Molecular FormulaC13H12Cl2N4O2
Molecular Weight327.17 g/mol
Exact Mass326.03
IUPAC Namepropan-2-yl (Z)-3-[3-(2,6-dichloro-4-pyridinyl)-1,2,4-triazol-1-yl]prop-2-enoate
SMILESCC(C)OC(=O)/C=C\n1cnc(-c2cc(Cl)nc(Cl)c2)n1
InChIInChI=1S/C13H12Cl2N4O2/c1-8(2)21-12(20)3-4-19-7-16-13(18-19)9-5-10(14)17-11(15)6-9/h3-8H,1-2H3/b4-3-
InChIKeyBKFNGYQKJRMFGX-ARJAWSKDSA-N
XLogP3.07
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.17
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (Z)-3-[3-(2,6-dichloro-4-pyridinyl)-1,2,4-triazol-1-yl]prop-2-enoate?
The IUPAC name of propan-2-yl (Z)-3-[3-(2,6-dichloro-4-pyridinyl)-1,2,4-triazol-1-yl]prop-2-enoate (CID 58503695) is propan-2-yl (Z)-3-[3-(2,6-dichloro-4-pyridinyl)-1,2,4-triazol-1-yl]prop-2-enoate.
What is the SMILES notation for propan-2-yl (Z)-3-[3-(2,6-dichloro-4-pyridinyl)-1,2,4-triazol-1-yl]prop-2-enoate?
The canonical SMILES for propan-2-yl (Z)-3-[3-(2,6-dichloro-4-pyridinyl)-1,2,4-triazol-1-yl]prop-2-enoate is CC(C)OC(=O)/C=C\n1cnc(-c2cc(Cl)nc(Cl)c2)n1.
What is the InChIKey of propan-2-yl (Z)-3-[3-(2,6-dichloro-4-pyridinyl)-1,2,4-triazol-1-yl]prop-2-enoate?
The InChIKey is BKFNGYQKJRMFGX-ARJAWSKDSA-N. The full InChI is InChI=1S/C13H12Cl2N4O2/c1-8(2)21-12(20)3-4-19-7-16-13(18-19)9-5-10(14)17-11(15)6-9/h3-8H,1-2H3/b4-3-.
What are the key properties of propan-2-yl (Z)-3-[3-(2,6-dichloro-4-pyridinyl)-1,2,4-triazol-1-yl]prop-2-enoate?
propan-2-yl (Z)-3-[3-(2,6-dichloro-4-pyridinyl)-1,2,4-triazol-1-yl]prop-2-enoate has a molecular weight of 327.17 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (Z)-3-[3-(2,6-dichloro-4-pyridinyl)-1,2,4-triazol-1-yl]prop-2-enoate is sourced from PubChem (CID 58503695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).