1-(1-adamantyl)-3-[(1-pyridin-3-yltriazol-4-yl)methyl]urea

C19H24N6O — CID 121198143

IUPAC1-(1-adamantyl)-3-[(1-pyridin-3-yltriazol-4-yl)methyl]urea
SMILESO=C(NCc1cn(-c2cccnc2)nn1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H24N6O/c26-18(22-19-7-13-4-14(8-19)6-15(5-13)9-19)21-10-16-12-25(24-23-16)17-2-1-3-20-11-17/h1-3,11-15H,4-10H2,(H2,21,22,26)
InChIKeyQIXDCYAHYAQPRZ-UHFFFAOYSA-N
MW352.44 g/mol
LogP2.43
Rot. Bonds4

About 1-(1-adamantyl)-3-[(1-pyridin-3-yltriazol-4-yl)methyl]urea

1-(1-adamantyl)-3-[(1-pyridin-3-yltriazol-4-yl)methyl]urea (PubChem CID 121198143) has the molecular formula C19H24N6O and a molecular weight of 352.44 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[(1-pyridin-3-yltriazol-4-yl)methyl]urea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-[(1-pyridin-3-yltriazol-4-yl)methyl]urea
PubChem CID121198143
Molecular FormulaC19H24N6O
Molecular Weight352.44 g/mol
Exact Mass352.20
IUPAC Name1-(1-adamantyl)-3-[(1-pyridin-3-yltriazol-4-yl)methyl]urea
SMILESO=C(NCc1cn(-c2cccnc2)nn1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H24N6O/c26-18(22-19-7-13-4-14(8-19)6-15(5-13)9-19)21-10-16-12-25(24-23-16)17-2-1-3-20-11-17/h1-3,11-15H,4-10H2,(H2,21,22,26)
InChIKeyQIXDCYAHYAQPRZ-UHFFFAOYSA-N
XLogP2.43
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-[(1-pyridin-3-yltriazol-4-yl)methyl]urea?
The IUPAC name of 1-(1-adamantyl)-3-[(1-pyridin-3-yltriazol-4-yl)methyl]urea (CID 121198143) is 1-(1-adamantyl)-3-[(1-pyridin-3-yltriazol-4-yl)methyl]urea.
What is the SMILES notation for 1-(1-adamantyl)-3-[(1-pyridin-3-yltriazol-4-yl)methyl]urea?
The canonical SMILES for 1-(1-adamantyl)-3-[(1-pyridin-3-yltriazol-4-yl)methyl]urea is O=C(NCc1cn(-c2cccnc2)nn1)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-3-[(1-pyridin-3-yltriazol-4-yl)methyl]urea?
The InChIKey is QIXDCYAHYAQPRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O/c26-18(22-19-7-13-4-14(8-19)6-15(5-13)9-19)21-10-16-12-25(24-23-16)17-2-1-3-20-11-17/h1-3,11-15H,4-10H2,(H2,21,22,26).
What are the key properties of 1-(1-adamantyl)-3-[(1-pyridin-3-yltriazol-4-yl)methyl]urea?
1-(1-adamantyl)-3-[(1-pyridin-3-yltriazol-4-yl)methyl]urea has a molecular weight of 352.44 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-[(1-pyridin-3-yltriazol-4-yl)methyl]urea is sourced from PubChem (CID 121198143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).