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

C14H18N6O2 — CID 121198162

IUPAC1-(oxan-4-yl)-3-[(1-pyridin-3-yltriazol-4-yl)methyl]urea
SMILESO=C(NCc1cn(-c2cccnc2)nn1)NC1CCOCC1
InChIInChI=1S/C14H18N6O2/c21-14(17-11-3-6-22-7-4-11)16-8-12-10-20(19-18-12)13-2-1-5-15-9-13/h1-2,5,9-11H,3-4,6-8H2,(H2,16,17,21)
InChIKeyHMYYXMPZTQPENW-UHFFFAOYSA-N
MW302.34 g/mol
LogP0.64
Rot. Bonds4

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

1-(oxan-4-yl)-3-[(1-pyridin-3-yltriazol-4-yl)methyl]urea (PubChem CID 121198162) has the molecular formula C14H18N6O2 and a molecular weight of 302.34 g/mol. Its IUPAC name is 1-(oxan-4-yl)-3-[(1-pyridin-3-yltriazol-4-yl)methyl]urea.

Molecular Properties

Compound Name1-(oxan-4-yl)-3-[(1-pyridin-3-yltriazol-4-yl)methyl]urea
PubChem CID121198162
Molecular FormulaC14H18N6O2
Molecular Weight302.34 g/mol
Exact Mass302.15
IUPAC Name1-(oxan-4-yl)-3-[(1-pyridin-3-yltriazol-4-yl)methyl]urea
SMILESO=C(NCc1cn(-c2cccnc2)nn1)NC1CCOCC1
InChIInChI=1S/C14H18N6O2/c21-14(17-11-3-6-22-7-4-11)16-8-12-10-20(19-18-12)13-2-1-5-15-9-13/h1-2,5,9-11H,3-4,6-8H2,(H2,16,17,21)
InChIKeyHMYYXMPZTQPENW-UHFFFAOYSA-N
XLogP0.64
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.34
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(oxan-4-yl)-3-[(1-pyridin-3-yltriazol-4-yl)methyl]urea?
The IUPAC name of 1-(oxan-4-yl)-3-[(1-pyridin-3-yltriazol-4-yl)methyl]urea (CID 121198162) is 1-(oxan-4-yl)-3-[(1-pyridin-3-yltriazol-4-yl)methyl]urea.
What is the SMILES notation for 1-(oxan-4-yl)-3-[(1-pyridin-3-yltriazol-4-yl)methyl]urea?
The canonical SMILES for 1-(oxan-4-yl)-3-[(1-pyridin-3-yltriazol-4-yl)methyl]urea is O=C(NCc1cn(-c2cccnc2)nn1)NC1CCOCC1.
What is the InChIKey of 1-(oxan-4-yl)-3-[(1-pyridin-3-yltriazol-4-yl)methyl]urea?
The InChIKey is HMYYXMPZTQPENW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N6O2/c21-14(17-11-3-6-22-7-4-11)16-8-12-10-20(19-18-12)13-2-1-5-15-9-13/h1-2,5,9-11H,3-4,6-8H2,(H2,16,17,21).
What are the key properties of 1-(oxan-4-yl)-3-[(1-pyridin-3-yltriazol-4-yl)methyl]urea?
1-(oxan-4-yl)-3-[(1-pyridin-3-yltriazol-4-yl)methyl]urea has a molecular weight of 302.34 g/mol, XLogP of 0.64, 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-pyridin-3-yltriazol-4-yl)methyl]urea is sourced from PubChem (CID 121198162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).