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

C16H17ClN4O5 — CID 88859629

IUPAC2-methylpropoxycarbonyl (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(=O)OCC(C)C)n2)cc(Cl)n1
InChIInChI=1S/C16H17ClN4O5/c1-10(2)8-25-16(23)26-14(22)4-5-21-9-18-15(20-21)11-6-12(17)19-13(7-11)24-3/h4-7,9-10H,8H2,1-3H3/b5-4-
InChIKeyMZMNCAKABADYDH-PLNGDYQASA-N
MW380.79 g/mol
LogP2.81
Rot. Bonds6

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

2-methylpropoxycarbonyl (Z)-3-[3-(2-chloro-6-methoxy-4-pyridinyl)-1,2,4-triazol-1-yl]prop-2-enoate (PubChem CID 88859629) has the molecular formula C16H17ClN4O5 and a molecular weight of 380.79 g/mol. Its IUPAC name is 2-methylpropoxycarbonyl (Z)-3-[3-(2-chloro-6-methoxy-4-pyridinyl)-1,2,4-triazol-1-yl]prop-2-enoate.

Molecular Properties

Compound Name2-methylpropoxycarbonyl (Z)-3-[3-(2-chloro-6-methoxy-4-pyridinyl)-1,2,4-triazol-1-yl]prop-2-enoate
PubChem CID88859629
Molecular FormulaC16H17ClN4O5
Molecular Weight380.79 g/mol
Exact Mass380.09
IUPAC Name2-methylpropoxycarbonyl (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(=O)OCC(C)C)n2)cc(Cl)n1
InChIInChI=1S/C16H17ClN4O5/c1-10(2)8-25-16(23)26-14(22)4-5-21-9-18-15(20-21)11-6-12(17)19-13(7-11)24-3/h4-7,9-10H,8H2,1-3H3/b5-4-
InChIKeyMZMNCAKABADYDH-PLNGDYQASA-N
XLogP2.81
TPSA105.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.79
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropoxycarbonyl (Z)-3-[3-(2-chloro-6-methoxy-4-pyridinyl)-1,2,4-triazol-1-yl]prop-2-enoate?
The IUPAC name of 2-methylpropoxycarbonyl (Z)-3-[3-(2-chloro-6-methoxy-4-pyridinyl)-1,2,4-triazol-1-yl]prop-2-enoate (CID 88859629) is 2-methylpropoxycarbonyl (Z)-3-[3-(2-chloro-6-methoxy-4-pyridinyl)-1,2,4-triazol-1-yl]prop-2-enoate.
What is the SMILES notation for 2-methylpropoxycarbonyl (Z)-3-[3-(2-chloro-6-methoxy-4-pyridinyl)-1,2,4-triazol-1-yl]prop-2-enoate?
The canonical SMILES for 2-methylpropoxycarbonyl (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(=O)OCC(C)C)n2)cc(Cl)n1.
What is the InChIKey of 2-methylpropoxycarbonyl (Z)-3-[3-(2-chloro-6-methoxy-4-pyridinyl)-1,2,4-triazol-1-yl]prop-2-enoate?
The InChIKey is MZMNCAKABADYDH-PLNGDYQASA-N. The full InChI is InChI=1S/C16H17ClN4O5/c1-10(2)8-25-16(23)26-14(22)4-5-21-9-18-15(20-21)11-6-12(17)19-13(7-11)24-3/h4-7,9-10H,8H2,1-3H3/b5-4-.
What are the key properties of 2-methylpropoxycarbonyl (Z)-3-[3-(2-chloro-6-methoxy-4-pyridinyl)-1,2,4-triazol-1-yl]prop-2-enoate?
2-methylpropoxycarbonyl (Z)-3-[3-(2-chloro-6-methoxy-4-pyridinyl)-1,2,4-triazol-1-yl]prop-2-enoate has a molecular weight of 380.79 g/mol, XLogP of 2.81, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropoxycarbonyl (Z)-3-[3-(2-chloro-6-methoxy-4-pyridinyl)-1,2,4-triazol-1-yl]prop-2-enoate is sourced from PubChem (CID 88859629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).