1-[4-(oxan-2-ylmethoxy)phenyl]-3-[2-(2H-triazol-4-ylsulfanyl)ethyl]urea

C17H23N5O3S — CID 118762161

IUPAC1-[4-(oxan-2-ylmethoxy)phenyl]-3-[2-(2H-triazol-4-ylsulfanyl)ethyl]urea
SMILESO=C(NCCSc1cn[nH]n1)Nc1ccc(OCC2CCCCO2)cc1
InChIInChI=1S/C17H23N5O3S/c23-17(18-8-10-26-16-11-19-22-21-16)20-13-4-6-14(7-5-13)25-12-15-3-1-2-9-24-15/h4-7,11,15H,1-3,8-10,12H2,(H2,18,20,23)(H,19,21,22)
InChIKeyWIXFUUUXZRLIEF-UHFFFAOYSA-N
MW377.47 g/mol
LogP2.67
Rot. Bonds8

About 1-[4-(oxan-2-ylmethoxy)phenyl]-3-[2-(2H-triazol-4-ylsulfanyl)ethyl]urea

1-[4-(oxan-2-ylmethoxy)phenyl]-3-[2-(2H-triazol-4-ylsulfanyl)ethyl]urea (PubChem CID 118762161) has the molecular formula C17H23N5O3S and a molecular weight of 377.47 g/mol. Its IUPAC name is 1-[4-(oxan-2-ylmethoxy)phenyl]-3-[2-(2H-triazol-4-ylsulfanyl)ethyl]urea.

Molecular Properties

Compound Name1-[4-(oxan-2-ylmethoxy)phenyl]-3-[2-(2H-triazol-4-ylsulfanyl)ethyl]urea
PubChem CID118762161
Molecular FormulaC17H23N5O3S
Molecular Weight377.47 g/mol
Exact Mass377.15
IUPAC Name1-[4-(oxan-2-ylmethoxy)phenyl]-3-[2-(2H-triazol-4-ylsulfanyl)ethyl]urea
SMILESO=C(NCCSc1cn[nH]n1)Nc1ccc(OCC2CCCCO2)cc1
InChIInChI=1S/C17H23N5O3S/c23-17(18-8-10-26-16-11-19-22-21-16)20-13-4-6-14(7-5-13)25-12-15-3-1-2-9-24-15/h4-7,11,15H,1-3,8-10,12H2,(H2,18,20,23)(H,19,21,22)
InChIKeyWIXFUUUXZRLIEF-UHFFFAOYSA-N
XLogP2.67
TPSA101.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[4-(oxan-2-ylmethoxy)phenyl]-3-[2-(2H-triazol-4-ylsulfanyl)ethyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-(oxan-2-ylmethoxy)phenyl]-3-[2-(2H-triazol-4-ylsulfanyl)ethyl]urea?
The IUPAC name of 1-[4-(oxan-2-ylmethoxy)phenyl]-3-[2-(2H-triazol-4-ylsulfanyl)ethyl]urea (CID 118762161) is 1-[4-(oxan-2-ylmethoxy)phenyl]-3-[2-(2H-triazol-4-ylsulfanyl)ethyl]urea.
What is the SMILES notation for 1-[4-(oxan-2-ylmethoxy)phenyl]-3-[2-(2H-triazol-4-ylsulfanyl)ethyl]urea?
The canonical SMILES for 1-[4-(oxan-2-ylmethoxy)phenyl]-3-[2-(2H-triazol-4-ylsulfanyl)ethyl]urea is O=C(NCCSc1cn[nH]n1)Nc1ccc(OCC2CCCCO2)cc1.
What is the InChIKey of 1-[4-(oxan-2-ylmethoxy)phenyl]-3-[2-(2H-triazol-4-ylsulfanyl)ethyl]urea?
The InChIKey is WIXFUUUXZRLIEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O3S/c23-17(18-8-10-26-16-11-19-22-21-16)20-13-4-6-14(7-5-13)25-12-15-3-1-2-9-24-15/h4-7,11,15H,1-3,8-10,12H2,(H2,18,20,23)(H,19,21,22).
What are the key properties of 1-[4-(oxan-2-ylmethoxy)phenyl]-3-[2-(2H-triazol-4-ylsulfanyl)ethyl]urea?
1-[4-(oxan-2-ylmethoxy)phenyl]-3-[2-(2H-triazol-4-ylsulfanyl)ethyl]urea has a molecular weight of 377.47 g/mol, XLogP of 2.67, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(oxan-2-ylmethoxy)phenyl]-3-[2-(2H-triazol-4-ylsulfanyl)ethyl]urea is sourced from PubChem (CID 118762161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).