propan-2-yl (Z)-3-[3-(3-chloro-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate

C17H20ClN3O3 — CID 53385916

IUPACpropan-2-yl (Z)-3-[3-(3-chloro-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate
SMILESCC(C)OC(=O)/C=C\n1cnc(-c2cc(Cl)cc(OC(C)C)c2)n1
InChIInChI=1S/C17H20ClN3O3/c1-11(2)23-15-8-13(7-14(18)9-15)17-19-10-21(20-17)6-5-16(22)24-12(3)4/h5-12H,1-4H3/b6-5-
InChIKeyKCCWBQGTDHBLEJ-WAYWQWQTSA-N
MW349.82 g/mol
LogP3.81
Rot. Bonds6

About propan-2-yl (Z)-3-[3-(3-chloro-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate

propan-2-yl (Z)-3-[3-(3-chloro-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate (PubChem CID 53385916) has the molecular formula C17H20ClN3O3 and a molecular weight of 349.82 g/mol. Its IUPAC name is propan-2-yl (Z)-3-[3-(3-chloro-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate.

Molecular Properties

Compound Namepropan-2-yl (Z)-3-[3-(3-chloro-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate
PubChem CID53385916
Molecular FormulaC17H20ClN3O3
Molecular Weight349.82 g/mol
Exact Mass349.12
IUPAC Namepropan-2-yl (Z)-3-[3-(3-chloro-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate
SMILESCC(C)OC(=O)/C=C\n1cnc(-c2cc(Cl)cc(OC(C)C)c2)n1
InChIInChI=1S/C17H20ClN3O3/c1-11(2)23-15-8-13(7-14(18)9-15)17-19-10-21(20-17)6-5-16(22)24-12(3)4/h5-12H,1-4H3/b6-5-
InChIKeyKCCWBQGTDHBLEJ-WAYWQWQTSA-N
XLogP3.81
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.82
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(3-chloro-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate?
The IUPAC name of propan-2-yl (Z)-3-[3-(3-chloro-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate (CID 53385916) is propan-2-yl (Z)-3-[3-(3-chloro-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate.
What is the SMILES notation for propan-2-yl (Z)-3-[3-(3-chloro-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate?
The canonical SMILES for propan-2-yl (Z)-3-[3-(3-chloro-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate is CC(C)OC(=O)/C=C\n1cnc(-c2cc(Cl)cc(OC(C)C)c2)n1.
What is the InChIKey of propan-2-yl (Z)-3-[3-(3-chloro-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate?
The InChIKey is KCCWBQGTDHBLEJ-WAYWQWQTSA-N. The full InChI is InChI=1S/C17H20ClN3O3/c1-11(2)23-15-8-13(7-14(18)9-15)17-19-10-21(20-17)6-5-16(22)24-12(3)4/h5-12H,1-4H3/b6-5-.
What are the key properties of propan-2-yl (Z)-3-[3-(3-chloro-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate?
propan-2-yl (Z)-3-[3-(3-chloro-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate has a molecular weight of 349.82 g/mol, XLogP of 3.81, 6 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-(3-chloro-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate is sourced from PubChem (CID 53385916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).