1-[3-bromo-2-(methoxymethyl)phenyl]-3-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]urea

C19H20BrN5O2 — CID 99800218

IUPAC1-[3-bromo-2-(methoxymethyl)phenyl]-3-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]urea
SMILESCOCc1c(Br)cccc1NC(=O)NCCc1nc(-c2ccccc2)n[nH]1
InChIInChI=1S/C19H20BrN5O2/c1-27-12-14-15(20)8-5-9-16(14)22-19(26)21-11-10-17-23-18(25-24-17)13-6-3-2-4-7-13/h2-9H,10-12H2,1H3,(H2,21,22,26)(H,23,24,25)
InChIKeyUAQPNKZJKNJJOV-UHFFFAOYSA-N
MW430.31 g/mol
LogP3.74
Rot. Bonds7

About 1-[3-bromo-2-(methoxymethyl)phenyl]-3-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]urea

1-[3-bromo-2-(methoxymethyl)phenyl]-3-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]urea (PubChem CID 99800218) has the molecular formula C19H20BrN5O2 and a molecular weight of 430.31 g/mol. Its IUPAC name is 1-[3-bromo-2-(methoxymethyl)phenyl]-3-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]urea.

Molecular Properties

Compound Name1-[3-bromo-2-(methoxymethyl)phenyl]-3-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]urea
PubChem CID99800218
Molecular FormulaC19H20BrN5O2
Molecular Weight430.31 g/mol
Exact Mass429.08
IUPAC Name1-[3-bromo-2-(methoxymethyl)phenyl]-3-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]urea
SMILESCOCc1c(Br)cccc1NC(=O)NCCc1nc(-c2ccccc2)n[nH]1
InChIInChI=1S/C19H20BrN5O2/c1-27-12-14-15(20)8-5-9-16(14)22-19(26)21-11-10-17-23-18(25-24-17)13-6-3-2-4-7-13/h2-9H,10-12H2,1H3,(H2,21,22,26)(H,23,24,25)
InChIKeyUAQPNKZJKNJJOV-UHFFFAOYSA-N
XLogP3.74
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.31
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-2-(methoxymethyl)phenyl]-3-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]urea?
The IUPAC name of 1-[3-bromo-2-(methoxymethyl)phenyl]-3-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]urea (CID 99800218) is 1-[3-bromo-2-(methoxymethyl)phenyl]-3-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]urea.
What is the SMILES notation for 1-[3-bromo-2-(methoxymethyl)phenyl]-3-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]urea?
The canonical SMILES for 1-[3-bromo-2-(methoxymethyl)phenyl]-3-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]urea is COCc1c(Br)cccc1NC(=O)NCCc1nc(-c2ccccc2)n[nH]1.
What is the InChIKey of 1-[3-bromo-2-(methoxymethyl)phenyl]-3-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]urea?
The InChIKey is UAQPNKZJKNJJOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN5O2/c1-27-12-14-15(20)8-5-9-16(14)22-19(26)21-11-10-17-23-18(25-24-17)13-6-3-2-4-7-13/h2-9H,10-12H2,1H3,(H2,21,22,26)(H,23,24,25).
What are the key properties of 1-[3-bromo-2-(methoxymethyl)phenyl]-3-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]urea?
1-[3-bromo-2-(methoxymethyl)phenyl]-3-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]urea has a molecular weight of 430.31 g/mol, XLogP of 3.74, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-2-(methoxymethyl)phenyl]-3-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]urea is sourced from PubChem (CID 99800218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).