1-(1-adamantyl)-3-[3-methyl-1-(triazol-2-yl)butan-2-yl]urea

C18H29N5O — CID 121176916

IUPAC1-(1-adamantyl)-3-[3-methyl-1-(triazol-2-yl)butan-2-yl]urea
SMILESCC(C)C(Cn1nccn1)NC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H29N5O/c1-12(2)16(11-23-19-3-4-20-23)21-17(24)22-18-8-13-5-14(9-18)7-15(6-13)10-18/h3-4,12-16H,5-11H2,1-2H3,(H2,21,22,24)
InChIKeyKWKJUZKFEDRFJC-UHFFFAOYSA-N
MW331.46 g/mol
LogP2.57
Rot. Bonds5

About 1-(1-adamantyl)-3-[3-methyl-1-(triazol-2-yl)butan-2-yl]urea

1-(1-adamantyl)-3-[3-methyl-1-(triazol-2-yl)butan-2-yl]urea (PubChem CID 121176916) has the molecular formula C18H29N5O and a molecular weight of 331.46 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[3-methyl-1-(triazol-2-yl)butan-2-yl]urea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-[3-methyl-1-(triazol-2-yl)butan-2-yl]urea
PubChem CID121176916
Molecular FormulaC18H29N5O
Molecular Weight331.46 g/mol
Exact Mass331.24
IUPAC Name1-(1-adamantyl)-3-[3-methyl-1-(triazol-2-yl)butan-2-yl]urea
SMILESCC(C)C(Cn1nccn1)NC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H29N5O/c1-12(2)16(11-23-19-3-4-20-23)21-17(24)22-18-8-13-5-14(9-18)7-15(6-13)10-18/h3-4,12-16H,5-11H2,1-2H3,(H2,21,22,24)
InChIKeyKWKJUZKFEDRFJC-UHFFFAOYSA-N
XLogP2.57
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-[3-methyl-1-(triazol-2-yl)butan-2-yl]urea?
The IUPAC name of 1-(1-adamantyl)-3-[3-methyl-1-(triazol-2-yl)butan-2-yl]urea (CID 121176916) is 1-(1-adamantyl)-3-[3-methyl-1-(triazol-2-yl)butan-2-yl]urea.
What is the SMILES notation for 1-(1-adamantyl)-3-[3-methyl-1-(triazol-2-yl)butan-2-yl]urea?
The canonical SMILES for 1-(1-adamantyl)-3-[3-methyl-1-(triazol-2-yl)butan-2-yl]urea is CC(C)C(Cn1nccn1)NC(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-3-[3-methyl-1-(triazol-2-yl)butan-2-yl]urea?
The InChIKey is KWKJUZKFEDRFJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O/c1-12(2)16(11-23-19-3-4-20-23)21-17(24)22-18-8-13-5-14(9-18)7-15(6-13)10-18/h3-4,12-16H,5-11H2,1-2H3,(H2,21,22,24).
What are the key properties of 1-(1-adamantyl)-3-[3-methyl-1-(triazol-2-yl)butan-2-yl]urea?
1-(1-adamantyl)-3-[3-methyl-1-(triazol-2-yl)butan-2-yl]urea has a molecular weight of 331.46 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-[3-methyl-1-(triazol-2-yl)butan-2-yl]urea is sourced from PubChem (CID 121176916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).