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

C11H14N6O — CID 121198126

IUPAC1-ethyl-3-[(1-pyridin-3-yltriazol-4-yl)methyl]urea
SMILESCCNC(=O)NCc1cn(-c2cccnc2)nn1
InChIInChI=1S/C11H14N6O/c1-2-13-11(18)14-6-9-8-17(16-15-9)10-4-3-5-12-7-10/h3-5,7-8H,2,6H2,1H3,(H2,13,14,18)
InChIKeyLKWDJDWBCABUKF-UHFFFAOYSA-N
MW246.27 g/mol
LogP0.48
Rot. Bonds4

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

1-ethyl-3-[(1-pyridin-3-yltriazol-4-yl)methyl]urea (PubChem CID 121198126) has the molecular formula C11H14N6O and a molecular weight of 246.27 g/mol. Its IUPAC name is 1-ethyl-3-[(1-pyridin-3-yltriazol-4-yl)methyl]urea.

Molecular Properties

Compound Name1-ethyl-3-[(1-pyridin-3-yltriazol-4-yl)methyl]urea
PubChem CID121198126
Molecular FormulaC11H14N6O
Molecular Weight246.27 g/mol
Exact Mass246.12
IUPAC Name1-ethyl-3-[(1-pyridin-3-yltriazol-4-yl)methyl]urea
SMILESCCNC(=O)NCc1cn(-c2cccnc2)nn1
InChIInChI=1S/C11H14N6O/c1-2-13-11(18)14-6-9-8-17(16-15-9)10-4-3-5-12-7-10/h3-5,7-8H,2,6H2,1H3,(H2,13,14,18)
InChIKeyLKWDJDWBCABUKF-UHFFFAOYSA-N
XLogP0.48
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(1-pyridin-3-yltriazol-4-yl)methyl]urea?
The IUPAC name of 1-ethyl-3-[(1-pyridin-3-yltriazol-4-yl)methyl]urea (CID 121198126) is 1-ethyl-3-[(1-pyridin-3-yltriazol-4-yl)methyl]urea.
What is the SMILES notation for 1-ethyl-3-[(1-pyridin-3-yltriazol-4-yl)methyl]urea?
The canonical SMILES for 1-ethyl-3-[(1-pyridin-3-yltriazol-4-yl)methyl]urea is CCNC(=O)NCc1cn(-c2cccnc2)nn1.
What is the InChIKey of 1-ethyl-3-[(1-pyridin-3-yltriazol-4-yl)methyl]urea?
The InChIKey is LKWDJDWBCABUKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N6O/c1-2-13-11(18)14-6-9-8-17(16-15-9)10-4-3-5-12-7-10/h3-5,7-8H,2,6H2,1H3,(H2,13,14,18).
What are the key properties of 1-ethyl-3-[(1-pyridin-3-yltriazol-4-yl)methyl]urea?
1-ethyl-3-[(1-pyridin-3-yltriazol-4-yl)methyl]urea has a molecular weight of 246.27 g/mol, XLogP of 0.48, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(1-pyridin-3-yltriazol-4-yl)methyl]urea is sourced from PubChem (CID 121198126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).