1-[1-(2,3-dihydro-1-benzofuran-3-yl)ethyl]-3-[4-(triazol-1-yl)phenyl]urea

C19H19N5O2 — CID 75389119

IUPAC1-[1-(2,3-dihydro-1-benzofuran-3-yl)ethyl]-3-[4-(triazol-1-yl)phenyl]urea
SMILESCC(NC(=O)Nc1ccc(-n2ccnn2)cc1)C1COc2ccccc21
InChIInChI=1S/C19H19N5O2/c1-13(17-12-26-18-5-3-2-4-16(17)18)21-19(25)22-14-6-8-15(9-7-14)24-11-10-20-23-24/h2-11,13,17H,12H2,1H3,(H2,21,22,25)
InChIKeyGYKYXPBHWJTAJS-UHFFFAOYSA-N
MW349.39 g/mol
LogP2.95
Rot. Bonds4

About 1-[1-(2,3-dihydro-1-benzofuran-3-yl)ethyl]-3-[4-(triazol-1-yl)phenyl]urea

1-[1-(2,3-dihydro-1-benzofuran-3-yl)ethyl]-3-[4-(triazol-1-yl)phenyl]urea (PubChem CID 75389119) has the molecular formula C19H19N5O2 and a molecular weight of 349.39 g/mol. Its IUPAC name is 1-[1-(2,3-dihydro-1-benzofuran-3-yl)ethyl]-3-[4-(triazol-1-yl)phenyl]urea.

Molecular Properties

Compound Name1-[1-(2,3-dihydro-1-benzofuran-3-yl)ethyl]-3-[4-(triazol-1-yl)phenyl]urea
PubChem CID75389119
Molecular FormulaC19H19N5O2
Molecular Weight349.39 g/mol
Exact Mass349.15
IUPAC Name1-[1-(2,3-dihydro-1-benzofuran-3-yl)ethyl]-3-[4-(triazol-1-yl)phenyl]urea
SMILESCC(NC(=O)Nc1ccc(-n2ccnn2)cc1)C1COc2ccccc21
InChIInChI=1S/C19H19N5O2/c1-13(17-12-26-18-5-3-2-4-16(17)18)21-19(25)22-14-6-8-15(9-7-14)24-11-10-20-23-24/h2-11,13,17H,12H2,1H3,(H2,21,22,25)
InChIKeyGYKYXPBHWJTAJS-UHFFFAOYSA-N
XLogP2.95
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,3-dihydro-1-benzofuran-3-yl)ethyl]-3-[4-(triazol-1-yl)phenyl]urea?
The IUPAC name of 1-[1-(2,3-dihydro-1-benzofuran-3-yl)ethyl]-3-[4-(triazol-1-yl)phenyl]urea (CID 75389119) is 1-[1-(2,3-dihydro-1-benzofuran-3-yl)ethyl]-3-[4-(triazol-1-yl)phenyl]urea.
What is the SMILES notation for 1-[1-(2,3-dihydro-1-benzofuran-3-yl)ethyl]-3-[4-(triazol-1-yl)phenyl]urea?
The canonical SMILES for 1-[1-(2,3-dihydro-1-benzofuran-3-yl)ethyl]-3-[4-(triazol-1-yl)phenyl]urea is CC(NC(=O)Nc1ccc(-n2ccnn2)cc1)C1COc2ccccc21.
What is the InChIKey of 1-[1-(2,3-dihydro-1-benzofuran-3-yl)ethyl]-3-[4-(triazol-1-yl)phenyl]urea?
The InChIKey is GYKYXPBHWJTAJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O2/c1-13(17-12-26-18-5-3-2-4-16(17)18)21-19(25)22-14-6-8-15(9-7-14)24-11-10-20-23-24/h2-11,13,17H,12H2,1H3,(H2,21,22,25).
What are the key properties of 1-[1-(2,3-dihydro-1-benzofuran-3-yl)ethyl]-3-[4-(triazol-1-yl)phenyl]urea?
1-[1-(2,3-dihydro-1-benzofuran-3-yl)ethyl]-3-[4-(triazol-1-yl)phenyl]urea has a molecular weight of 349.39 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,3-dihydro-1-benzofuran-3-yl)ethyl]-3-[4-(triazol-1-yl)phenyl]urea is sourced from PubChem (CID 75389119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).