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

C15H21N5OS — CID 122276000

IUPAC1-cycloheptyl-3-[(1-thiophen-3-yltriazol-4-yl)methyl]urea
SMILESO=C(NCc1cn(-c2ccsc2)nn1)NC1CCCCCC1
InChIInChI=1S/C15H21N5OS/c21-15(17-12-5-3-1-2-4-6-12)16-9-13-10-20(19-18-13)14-7-8-22-11-14/h7-8,10-12H,1-6,9H2,(H2,16,17,21)
InChIKeyLAQGOJFASJIFIY-UHFFFAOYSA-N
MW319.43 g/mol
LogP2.85
Rot. Bonds4

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

1-cycloheptyl-3-[(1-thiophen-3-yltriazol-4-yl)methyl]urea (PubChem CID 122276000) has the molecular formula C15H21N5OS and a molecular weight of 319.43 g/mol. Its IUPAC name is 1-cycloheptyl-3-[(1-thiophen-3-yltriazol-4-yl)methyl]urea.

Molecular Properties

Compound Name1-cycloheptyl-3-[(1-thiophen-3-yltriazol-4-yl)methyl]urea
PubChem CID122276000
Molecular FormulaC15H21N5OS
Molecular Weight319.43 g/mol
Exact Mass319.15
IUPAC Name1-cycloheptyl-3-[(1-thiophen-3-yltriazol-4-yl)methyl]urea
SMILESO=C(NCc1cn(-c2ccsc2)nn1)NC1CCCCCC1
InChIInChI=1S/C15H21N5OS/c21-15(17-12-5-3-1-2-4-6-12)16-9-13-10-20(19-18-13)14-7-8-22-11-14/h7-8,10-12H,1-6,9H2,(H2,16,17,21)
InChIKeyLAQGOJFASJIFIY-UHFFFAOYSA-N
XLogP2.85
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-cycloheptyl-3-[(1-thiophen-3-yltriazol-4-yl)methyl]urea?
The IUPAC name of 1-cycloheptyl-3-[(1-thiophen-3-yltriazol-4-yl)methyl]urea (CID 122276000) is 1-cycloheptyl-3-[(1-thiophen-3-yltriazol-4-yl)methyl]urea.
What is the SMILES notation for 1-cycloheptyl-3-[(1-thiophen-3-yltriazol-4-yl)methyl]urea?
The canonical SMILES for 1-cycloheptyl-3-[(1-thiophen-3-yltriazol-4-yl)methyl]urea is O=C(NCc1cn(-c2ccsc2)nn1)NC1CCCCCC1.
What is the InChIKey of 1-cycloheptyl-3-[(1-thiophen-3-yltriazol-4-yl)methyl]urea?
The InChIKey is LAQGOJFASJIFIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5OS/c21-15(17-12-5-3-1-2-4-6-12)16-9-13-10-20(19-18-13)14-7-8-22-11-14/h7-8,10-12H,1-6,9H2,(H2,16,17,21).
What are the key properties of 1-cycloheptyl-3-[(1-thiophen-3-yltriazol-4-yl)methyl]urea?
1-cycloheptyl-3-[(1-thiophen-3-yltriazol-4-yl)methyl]urea has a molecular weight of 319.43 g/mol, XLogP of 2.85, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cycloheptyl-3-[(1-thiophen-3-yltriazol-4-yl)methyl]urea is sourced from PubChem (CID 122276000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).