1-(oxan-4-yl)-3-[(1-thiophen-3-yltriazol-4-yl)methyl]urea

C13H17N5O2S — CID 122245976

IUPAC1-(oxan-4-yl)-3-[(1-thiophen-3-yltriazol-4-yl)methyl]urea
SMILESO=C(NCc1cn(-c2ccsc2)nn1)NC1CCOCC1
InChIInChI=1S/C13H17N5O2S/c19-13(15-10-1-4-20-5-2-10)14-7-11-8-18(17-16-11)12-3-6-21-9-12/h3,6,8-10H,1-2,4-5,7H2,(H2,14,15,19)
InChIKeyHBDOBMBCOQDXKG-UHFFFAOYSA-N
MW307.38 g/mol
LogP1.31
Rot. Bonds4

About 1-(oxan-4-yl)-3-[(1-thiophen-3-yltriazol-4-yl)methyl]urea

1-(oxan-4-yl)-3-[(1-thiophen-3-yltriazol-4-yl)methyl]urea (PubChem CID 122245976) has the molecular formula C13H17N5O2S and a molecular weight of 307.38 g/mol. Its IUPAC name is 1-(oxan-4-yl)-3-[(1-thiophen-3-yltriazol-4-yl)methyl]urea.

Molecular Properties

Compound Name1-(oxan-4-yl)-3-[(1-thiophen-3-yltriazol-4-yl)methyl]urea
PubChem CID122245976
Molecular FormulaC13H17N5O2S
Molecular Weight307.38 g/mol
Exact Mass307.11
IUPAC Name1-(oxan-4-yl)-3-[(1-thiophen-3-yltriazol-4-yl)methyl]urea
SMILESO=C(NCc1cn(-c2ccsc2)nn1)NC1CCOCC1
InChIInChI=1S/C13H17N5O2S/c19-13(15-10-1-4-20-5-2-10)14-7-11-8-18(17-16-11)12-3-6-21-9-12/h3,6,8-10H,1-2,4-5,7H2,(H2,14,15,19)
InChIKeyHBDOBMBCOQDXKG-UHFFFAOYSA-N
XLogP1.31
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-(oxan-4-yl)-3-[(1-thiophen-3-yltriazol-4-yl)methyl]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-(oxan-4-yl)-3-[(1-thiophen-3-yltriazol-4-yl)methyl]urea?
The IUPAC name of 1-(oxan-4-yl)-3-[(1-thiophen-3-yltriazol-4-yl)methyl]urea (CID 122245976) is 1-(oxan-4-yl)-3-[(1-thiophen-3-yltriazol-4-yl)methyl]urea.
What is the SMILES notation for 1-(oxan-4-yl)-3-[(1-thiophen-3-yltriazol-4-yl)methyl]urea?
The canonical SMILES for 1-(oxan-4-yl)-3-[(1-thiophen-3-yltriazol-4-yl)methyl]urea is O=C(NCc1cn(-c2ccsc2)nn1)NC1CCOCC1.
What is the InChIKey of 1-(oxan-4-yl)-3-[(1-thiophen-3-yltriazol-4-yl)methyl]urea?
The InChIKey is HBDOBMBCOQDXKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O2S/c19-13(15-10-1-4-20-5-2-10)14-7-11-8-18(17-16-11)12-3-6-21-9-12/h3,6,8-10H,1-2,4-5,7H2,(H2,14,15,19).
What are the key properties of 1-(oxan-4-yl)-3-[(1-thiophen-3-yltriazol-4-yl)methyl]urea?
1-(oxan-4-yl)-3-[(1-thiophen-3-yltriazol-4-yl)methyl]urea has a molecular weight of 307.38 g/mol, XLogP of 1.31, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxan-4-yl)-3-[(1-thiophen-3-yltriazol-4-yl)methyl]urea is sourced from PubChem (CID 122245976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).