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

C17H22N4O3 — CID 58503741

IUPACpropan-2-yl (Z)-3-[3-(2-methyl-6-propan-2-yloxy-4-pyridinyl)-1,2,4-triazol-1-yl]prop-2-enoate
SMILESCc1cc(-c2ncn(/C=C\C(=O)OC(C)C)n2)cc(OC(C)C)n1
InChIInChI=1S/C17H22N4O3/c1-11(2)23-15-9-14(8-13(5)19-15)17-18-10-21(20-17)7-6-16(22)24-12(3)4/h6-12H,1-5H3/b7-6-
InChIKeyMPLSCLRQBBYYNM-SREVYHEPSA-N
MW330.39 g/mol
LogP2.86
Rot. Bonds6

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

propan-2-yl (Z)-3-[3-(2-methyl-6-propan-2-yloxy-4-pyridinyl)-1,2,4-triazol-1-yl]prop-2-enoate (PubChem CID 58503741) has the molecular formula C17H22N4O3 and a molecular weight of 330.39 g/mol. Its IUPAC name is propan-2-yl (Z)-3-[3-(2-methyl-6-propan-2-yloxy-4-pyridinyl)-1,2,4-triazol-1-yl]prop-2-enoate.

Molecular Properties

Compound Namepropan-2-yl (Z)-3-[3-(2-methyl-6-propan-2-yloxy-4-pyridinyl)-1,2,4-triazol-1-yl]prop-2-enoate
PubChem CID58503741
Molecular FormulaC17H22N4O3
Molecular Weight330.39 g/mol
Exact Mass330.17
IUPAC Namepropan-2-yl (Z)-3-[3-(2-methyl-6-propan-2-yloxy-4-pyridinyl)-1,2,4-triazol-1-yl]prop-2-enoate
SMILESCc1cc(-c2ncn(/C=C\C(=O)OC(C)C)n2)cc(OC(C)C)n1
InChIInChI=1S/C17H22N4O3/c1-11(2)23-15-9-14(8-13(5)19-15)17-18-10-21(20-17)7-6-16(22)24-12(3)4/h6-12H,1-5H3/b7-6-
InChIKeyMPLSCLRQBBYYNM-SREVYHEPSA-N
XLogP2.86
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-methyl-6-propan-2-yloxy-4-pyridinyl)-1,2,4-triazol-1-yl]prop-2-enoate?
The IUPAC name of propan-2-yl (Z)-3-[3-(2-methyl-6-propan-2-yloxy-4-pyridinyl)-1,2,4-triazol-1-yl]prop-2-enoate (CID 58503741) is propan-2-yl (Z)-3-[3-(2-methyl-6-propan-2-yloxy-4-pyridinyl)-1,2,4-triazol-1-yl]prop-2-enoate.
What is the SMILES notation for propan-2-yl (Z)-3-[3-(2-methyl-6-propan-2-yloxy-4-pyridinyl)-1,2,4-triazol-1-yl]prop-2-enoate?
The canonical SMILES for propan-2-yl (Z)-3-[3-(2-methyl-6-propan-2-yloxy-4-pyridinyl)-1,2,4-triazol-1-yl]prop-2-enoate is Cc1cc(-c2ncn(/C=C\C(=O)OC(C)C)n2)cc(OC(C)C)n1.
What is the InChIKey of propan-2-yl (Z)-3-[3-(2-methyl-6-propan-2-yloxy-4-pyridinyl)-1,2,4-triazol-1-yl]prop-2-enoate?
The InChIKey is MPLSCLRQBBYYNM-SREVYHEPSA-N. The full InChI is InChI=1S/C17H22N4O3/c1-11(2)23-15-9-14(8-13(5)19-15)17-18-10-21(20-17)7-6-16(22)24-12(3)4/h6-12H,1-5H3/b7-6-.
What are the key properties of propan-2-yl (Z)-3-[3-(2-methyl-6-propan-2-yloxy-4-pyridinyl)-1,2,4-triazol-1-yl]prop-2-enoate?
propan-2-yl (Z)-3-[3-(2-methyl-6-propan-2-yloxy-4-pyridinyl)-1,2,4-triazol-1-yl]prop-2-enoate has a molecular weight of 330.39 g/mol, XLogP of 2.86, 6 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-methyl-6-propan-2-yloxy-4-pyridinyl)-1,2,4-triazol-1-yl]prop-2-enoate is sourced from PubChem (CID 58503741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).