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

C17H23N5O3S — CID 125158659

IUPAC1-[4-[[(2S)-oxan-2-yl]methoxy]phenyl]-3-[2-(2H-triazol-4-ylsulfanyl)ethyl]urea
SMILESO=C(NCCSc1cn[nH]n1)Nc1ccc(OC[C@@H]2CCCCO2)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)/t15-/m0/s1
InChIKeyWIXFUUUXZRLIEF-HNNXBMFYSA-N
MW377.47 g/mol
LogP2.67
Rot. Bonds8

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

1-[4-[[(2S)-oxan-2-yl]methoxy]phenyl]-3-[2-(2H-triazol-4-ylsulfanyl)ethyl]urea (PubChem CID 125158659) has the molecular formula C17H23N5O3S and a molecular weight of 377.47 g/mol. Its IUPAC name is 1-[4-[[(2S)-oxan-2-yl]methoxy]phenyl]-3-[2-(2H-triazol-4-ylsulfanyl)ethyl]urea.

Molecular Properties

Compound Name1-[4-[[(2S)-oxan-2-yl]methoxy]phenyl]-3-[2-(2H-triazol-4-ylsulfanyl)ethyl]urea
PubChem CID125158659
Molecular FormulaC17H23N5O3S
Molecular Weight377.47 g/mol
Exact Mass377.15
IUPAC Name1-[4-[[(2S)-oxan-2-yl]methoxy]phenyl]-3-[2-(2H-triazol-4-ylsulfanyl)ethyl]urea
SMILESO=C(NCCSc1cn[nH]n1)Nc1ccc(OC[C@@H]2CCCCO2)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)/t15-/m0/s1
InChIKeyWIXFUUUXZRLIEF-HNNXBMFYSA-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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(2S)-oxan-2-yl]methoxy]phenyl]-3-[2-(2H-triazol-4-ylsulfanyl)ethyl]urea?
The IUPAC name of 1-[4-[[(2S)-oxan-2-yl]methoxy]phenyl]-3-[2-(2H-triazol-4-ylsulfanyl)ethyl]urea (CID 125158659) is 1-[4-[[(2S)-oxan-2-yl]methoxy]phenyl]-3-[2-(2H-triazol-4-ylsulfanyl)ethyl]urea.
What is the SMILES notation for 1-[4-[[(2S)-oxan-2-yl]methoxy]phenyl]-3-[2-(2H-triazol-4-ylsulfanyl)ethyl]urea?
The canonical SMILES for 1-[4-[[(2S)-oxan-2-yl]methoxy]phenyl]-3-[2-(2H-triazol-4-ylsulfanyl)ethyl]urea is O=C(NCCSc1cn[nH]n1)Nc1ccc(OC[C@@H]2CCCCO2)cc1.
What is the InChIKey of 1-[4-[[(2S)-oxan-2-yl]methoxy]phenyl]-3-[2-(2H-triazol-4-ylsulfanyl)ethyl]urea?
The InChIKey is WIXFUUUXZRLIEF-HNNXBMFYSA-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)/t15-/m0/s1.
What are the key properties of 1-[4-[[(2S)-oxan-2-yl]methoxy]phenyl]-3-[2-(2H-triazol-4-ylsulfanyl)ethyl]urea?
1-[4-[[(2S)-oxan-2-yl]methoxy]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-[[(2S)-oxan-2-yl]methoxy]phenyl]-3-[2-(2H-triazol-4-ylsulfanyl)ethyl]urea is sourced from PubChem (CID 125158659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).