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

C14H15ClN4O3 — CID 53386232

IUPACpropan-2-yl (Z)-3-[3-(2-chloro-6-methoxy-4-pyridinyl)-1,2,4-triazol-1-yl]prop-2-enoate
SMILESCOc1cc(-c2ncn(/C=C\C(=O)OC(C)C)n2)cc(Cl)n1
InChIInChI=1S/C14H15ClN4O3/c1-9(2)22-13(20)4-5-19-8-16-14(18-19)10-6-11(15)17-12(7-10)21-3/h4-9H,1-3H3/b5-4-
InChIKeyFBUALWUDRYNFNR-PLNGDYQASA-N
MW322.75 g/mol
LogP2.42
Rot. Bonds5

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

propan-2-yl (Z)-3-[3-(2-chloro-6-methoxy-4-pyridinyl)-1,2,4-triazol-1-yl]prop-2-enoate (PubChem CID 53386232) has the molecular formula C14H15ClN4O3 and a molecular weight of 322.75 g/mol. Its IUPAC name is propan-2-yl (Z)-3-[3-(2-chloro-6-methoxy-4-pyridinyl)-1,2,4-triazol-1-yl]prop-2-enoate.

Molecular Properties

Compound Namepropan-2-yl (Z)-3-[3-(2-chloro-6-methoxy-4-pyridinyl)-1,2,4-triazol-1-yl]prop-2-enoate
PubChem CID53386232
Molecular FormulaC14H15ClN4O3
Molecular Weight322.75 g/mol
Exact Mass322.08
IUPAC Namepropan-2-yl (Z)-3-[3-(2-chloro-6-methoxy-4-pyridinyl)-1,2,4-triazol-1-yl]prop-2-enoate
SMILESCOc1cc(-c2ncn(/C=C\C(=O)OC(C)C)n2)cc(Cl)n1
InChIInChI=1S/C14H15ClN4O3/c1-9(2)22-13(20)4-5-19-8-16-14(18-19)10-6-11(15)17-12(7-10)21-3/h4-9H,1-3H3/b5-4-
InChIKeyFBUALWUDRYNFNR-PLNGDYQASA-N
XLogP2.42
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.75
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-chloro-6-methoxy-4-pyridinyl)-1,2,4-triazol-1-yl]prop-2-enoate?
The IUPAC name of propan-2-yl (Z)-3-[3-(2-chloro-6-methoxy-4-pyridinyl)-1,2,4-triazol-1-yl]prop-2-enoate (CID 53386232) is propan-2-yl (Z)-3-[3-(2-chloro-6-methoxy-4-pyridinyl)-1,2,4-triazol-1-yl]prop-2-enoate.
What is the SMILES notation for propan-2-yl (Z)-3-[3-(2-chloro-6-methoxy-4-pyridinyl)-1,2,4-triazol-1-yl]prop-2-enoate?
The canonical SMILES for propan-2-yl (Z)-3-[3-(2-chloro-6-methoxy-4-pyridinyl)-1,2,4-triazol-1-yl]prop-2-enoate is COc1cc(-c2ncn(/C=C\C(=O)OC(C)C)n2)cc(Cl)n1.
What is the InChIKey of propan-2-yl (Z)-3-[3-(2-chloro-6-methoxy-4-pyridinyl)-1,2,4-triazol-1-yl]prop-2-enoate?
The InChIKey is FBUALWUDRYNFNR-PLNGDYQASA-N. The full InChI is InChI=1S/C14H15ClN4O3/c1-9(2)22-13(20)4-5-19-8-16-14(18-19)10-6-11(15)17-12(7-10)21-3/h4-9H,1-3H3/b5-4-.
What are the key properties of propan-2-yl (Z)-3-[3-(2-chloro-6-methoxy-4-pyridinyl)-1,2,4-triazol-1-yl]prop-2-enoate?
propan-2-yl (Z)-3-[3-(2-chloro-6-methoxy-4-pyridinyl)-1,2,4-triazol-1-yl]prop-2-enoate has a molecular weight of 322.75 g/mol, XLogP of 2.42, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (Z)-3-[3-(2-chloro-6-methoxy-4-pyridinyl)-1,2,4-triazol-1-yl]prop-2-enoate is sourced from PubChem (CID 53386232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).