ethane;1-methyl-3-[6-(4-pentyltriazol-1-yl)hexyl]urea

C17H35N5O — CID 170621416

IUPACethane;1-methyl-3-[6-(4-pentyltriazol-1-yl)hexyl]urea
SMILESCC.CCCCCc1cn(CCCCCCNC(=O)NC)nn1
InChIInChI=1S/C15H29N5O.C2H6/c1-3-4-7-10-14-13-20(19-18-14)12-9-6-5-8-11-17-15(21)16-2;1-2/h13H,3-12H2,1-2H3,(H2,16,17,21);1-2H3
InChIKeyZTFZVZSLXYJTLT-UHFFFAOYSA-N
MW325.50 g/mol
LogP3.53
Rot. Bonds11

About ethane;1-methyl-3-[6-(4-pentyltriazol-1-yl)hexyl]urea

ethane;1-methyl-3-[6-(4-pentyltriazol-1-yl)hexyl]urea (PubChem CID 170621416) has the molecular formula C17H35N5O and a molecular weight of 325.50 g/mol. Its IUPAC name is ethane;1-methyl-3-[6-(4-pentyltriazol-1-yl)hexyl]urea.

Molecular Properties

Compound Nameethane;1-methyl-3-[6-(4-pentyltriazol-1-yl)hexyl]urea
PubChem CID170621416
Molecular FormulaC17H35N5O
Molecular Weight325.50 g/mol
Exact Mass325.28
IUPAC Nameethane;1-methyl-3-[6-(4-pentyltriazol-1-yl)hexyl]urea
SMILESCC.CCCCCc1cn(CCCCCCNC(=O)NC)nn1
InChIInChI=1S/C15H29N5O.C2H6/c1-3-4-7-10-14-13-20(19-18-14)12-9-6-5-8-11-17-15(21)16-2;1-2/h13H,3-12H2,1-2H3,(H2,16,17,21);1-2H3
InChIKeyZTFZVZSLXYJTLT-UHFFFAOYSA-N
XLogP3.53
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.50
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 ethane;1-methyl-3-[6-(4-pentyltriazol-1-yl)hexyl]urea?
The IUPAC name of ethane;1-methyl-3-[6-(4-pentyltriazol-1-yl)hexyl]urea (CID 170621416) is ethane;1-methyl-3-[6-(4-pentyltriazol-1-yl)hexyl]urea.
What is the SMILES notation for ethane;1-methyl-3-[6-(4-pentyltriazol-1-yl)hexyl]urea?
The canonical SMILES for ethane;1-methyl-3-[6-(4-pentyltriazol-1-yl)hexyl]urea is CC.CCCCCc1cn(CCCCCCNC(=O)NC)nn1.
What is the InChIKey of ethane;1-methyl-3-[6-(4-pentyltriazol-1-yl)hexyl]urea?
The InChIKey is ZTFZVZSLXYJTLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N5O.C2H6/c1-3-4-7-10-14-13-20(19-18-14)12-9-6-5-8-11-17-15(21)16-2;1-2/h13H,3-12H2,1-2H3,(H2,16,17,21);1-2H3.
What are the key properties of ethane;1-methyl-3-[6-(4-pentyltriazol-1-yl)hexyl]urea?
ethane;1-methyl-3-[6-(4-pentyltriazol-1-yl)hexyl]urea has a molecular weight of 325.50 g/mol, XLogP of 3.53, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-methyl-3-[6-(4-pentyltriazol-1-yl)hexyl]urea is sourced from PubChem (CID 170621416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).