1-(1,3-dihydro-2-benzofuran-5-yl)-3-[2-(2H-triazol-4-ylsulfanyl)ethyl]urea

C13H15N5O2S — CID 72852947

IUPAC1-(1,3-dihydro-2-benzofuran-5-yl)-3-[2-(2H-triazol-4-ylsulfanyl)ethyl]urea
SMILESO=C(NCCSc1cn[nH]n1)Nc1ccc2c(c1)COC2
InChIInChI=1S/C13H15N5O2S/c19-13(14-3-4-21-12-6-15-18-17-12)16-11-2-1-9-7-20-8-10(9)5-11/h1-2,5-6H,3-4,7-8H2,(H2,14,16,19)(H,15,17,18)
InChIKeyQUWZPGQVRTWCBD-UHFFFAOYSA-N
MW305.36 g/mol
LogP1.75
Rot. Bonds5

About 1-(1,3-dihydro-2-benzofuran-5-yl)-3-[2-(2H-triazol-4-ylsulfanyl)ethyl]urea

1-(1,3-dihydro-2-benzofuran-5-yl)-3-[2-(2H-triazol-4-ylsulfanyl)ethyl]urea (PubChem CID 72852947) has the molecular formula C13H15N5O2S and a molecular weight of 305.36 g/mol. Its IUPAC name is 1-(1,3-dihydro-2-benzofuran-5-yl)-3-[2-(2H-triazol-4-ylsulfanyl)ethyl]urea.

Molecular Properties

Compound Name1-(1,3-dihydro-2-benzofuran-5-yl)-3-[2-(2H-triazol-4-ylsulfanyl)ethyl]urea
PubChem CID72852947
Molecular FormulaC13H15N5O2S
Molecular Weight305.36 g/mol
Exact Mass305.09
IUPAC Name1-(1,3-dihydro-2-benzofuran-5-yl)-3-[2-(2H-triazol-4-ylsulfanyl)ethyl]urea
SMILESO=C(NCCSc1cn[nH]n1)Nc1ccc2c(c1)COC2
InChIInChI=1S/C13H15N5O2S/c19-13(14-3-4-21-12-6-15-18-17-12)16-11-2-1-9-7-20-8-10(9)5-11/h1-2,5-6H,3-4,7-8H2,(H2,14,16,19)(H,15,17,18)
InChIKeyQUWZPGQVRTWCBD-UHFFFAOYSA-N
XLogP1.75
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dihydro-2-benzofuran-5-yl)-3-[2-(2H-triazol-4-ylsulfanyl)ethyl]urea?
The IUPAC name of 1-(1,3-dihydro-2-benzofuran-5-yl)-3-[2-(2H-triazol-4-ylsulfanyl)ethyl]urea (CID 72852947) is 1-(1,3-dihydro-2-benzofuran-5-yl)-3-[2-(2H-triazol-4-ylsulfanyl)ethyl]urea.
What is the SMILES notation for 1-(1,3-dihydro-2-benzofuran-5-yl)-3-[2-(2H-triazol-4-ylsulfanyl)ethyl]urea?
The canonical SMILES for 1-(1,3-dihydro-2-benzofuran-5-yl)-3-[2-(2H-triazol-4-ylsulfanyl)ethyl]urea is O=C(NCCSc1cn[nH]n1)Nc1ccc2c(c1)COC2.
What is the InChIKey of 1-(1,3-dihydro-2-benzofuran-5-yl)-3-[2-(2H-triazol-4-ylsulfanyl)ethyl]urea?
The InChIKey is QUWZPGQVRTWCBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O2S/c19-13(14-3-4-21-12-6-15-18-17-12)16-11-2-1-9-7-20-8-10(9)5-11/h1-2,5-6H,3-4,7-8H2,(H2,14,16,19)(H,15,17,18).
What are the key properties of 1-(1,3-dihydro-2-benzofuran-5-yl)-3-[2-(2H-triazol-4-ylsulfanyl)ethyl]urea?
1-(1,3-dihydro-2-benzofuran-5-yl)-3-[2-(2H-triazol-4-ylsulfanyl)ethyl]urea has a molecular weight of 305.36 g/mol, XLogP of 1.75, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dihydro-2-benzofuran-5-yl)-3-[2-(2H-triazol-4-ylsulfanyl)ethyl]urea is sourced from PubChem (CID 72852947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).