1-(2,4-dichloro-5-prop-2-enoxyphenyl)-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea

C18H17Cl2N7O2 — CID 174222034

IUPAC1-(2,4-dichloro-5-prop-2-enoxyphenyl)-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
SMILESC=CCOc1cc(NC(=O)NC(C)c2ncnn2-c2ncccn2)c(Cl)cc1Cl
InChIInChI=1S/C18H17Cl2N7O2/c1-3-7-29-15-9-14(12(19)8-13(15)20)26-18(28)25-11(2)16-23-10-24-27(16)17-21-5-4-6-22-17/h3-6,8-11H,1,7H2,2H3,(H2,25,26,28)
InChIKeyIQOFJOLKBKJIQL-UHFFFAOYSA-N
MW434.29 g/mol
LogP3.81
Rot. Bonds7

About 1-(2,4-dichloro-5-prop-2-enoxyphenyl)-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea

1-(2,4-dichloro-5-prop-2-enoxyphenyl)-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea (PubChem CID 174222034) has the molecular formula C18H17Cl2N7O2 and a molecular weight of 434.29 g/mol. Its IUPAC name is 1-(2,4-dichloro-5-prop-2-enoxyphenyl)-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea.

Molecular Properties

Compound Name1-(2,4-dichloro-5-prop-2-enoxyphenyl)-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
PubChem CID174222034
Molecular FormulaC18H17Cl2N7O2
Molecular Weight434.29 g/mol
Exact Mass433.08
IUPAC Name1-(2,4-dichloro-5-prop-2-enoxyphenyl)-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
SMILESC=CCOc1cc(NC(=O)NC(C)c2ncnn2-c2ncccn2)c(Cl)cc1Cl
InChIInChI=1S/C18H17Cl2N7O2/c1-3-7-29-15-9-14(12(19)8-13(15)20)26-18(28)25-11(2)16-23-10-24-27(16)17-21-5-4-6-22-17/h3-6,8-11H,1,7H2,2H3,(H2,25,26,28)
InChIKeyIQOFJOLKBKJIQL-UHFFFAOYSA-N
XLogP3.81
TPSA106.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.29
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichloro-5-prop-2-enoxyphenyl)-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea?
The IUPAC name of 1-(2,4-dichloro-5-prop-2-enoxyphenyl)-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea (CID 174222034) is 1-(2,4-dichloro-5-prop-2-enoxyphenyl)-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea.
What is the SMILES notation for 1-(2,4-dichloro-5-prop-2-enoxyphenyl)-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea?
The canonical SMILES for 1-(2,4-dichloro-5-prop-2-enoxyphenyl)-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea is C=CCOc1cc(NC(=O)NC(C)c2ncnn2-c2ncccn2)c(Cl)cc1Cl.
What is the InChIKey of 1-(2,4-dichloro-5-prop-2-enoxyphenyl)-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea?
The InChIKey is IQOFJOLKBKJIQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N7O2/c1-3-7-29-15-9-14(12(19)8-13(15)20)26-18(28)25-11(2)16-23-10-24-27(16)17-21-5-4-6-22-17/h3-6,8-11H,1,7H2,2H3,(H2,25,26,28).
What are the key properties of 1-(2,4-dichloro-5-prop-2-enoxyphenyl)-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea?
1-(2,4-dichloro-5-prop-2-enoxyphenyl)-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea has a molecular weight of 434.29 g/mol, XLogP of 3.81, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichloro-5-prop-2-enoxyphenyl)-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea is sourced from PubChem (CID 174222034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).