1-ethyl-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea

C13H17N5O — CID 47112316

IUPAC1-ethyl-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea
SMILESCCNC(=O)NC(C)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C13H17N5O/c1-3-15-13(19)17-10(2)11-4-6-12(7-5-11)18-9-14-8-16-18/h4-10H,3H2,1-2H3,(H2,15,17,19)
InChIKeyZJMOTPQCGOMSDD-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.65
Rot. Bonds4

About 1-ethyl-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea

1-ethyl-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea (PubChem CID 47112316) has the molecular formula C13H17N5O and a molecular weight of 259.31 g/mol. Its IUPAC name is 1-ethyl-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea.

Molecular Properties

Compound Name1-ethyl-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea
PubChem CID47112316
Molecular FormulaC13H17N5O
Molecular Weight259.31 g/mol
Exact Mass259.14
IUPAC Name1-ethyl-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea
SMILESCCNC(=O)NC(C)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C13H17N5O/c1-3-15-13(19)17-10(2)11-4-6-12(7-5-11)18-9-14-8-16-18/h4-10H,3H2,1-2H3,(H2,15,17,19)
InChIKeyZJMOTPQCGOMSDD-UHFFFAOYSA-N
XLogP1.65
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea?
The IUPAC name of 1-ethyl-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea (CID 47112316) is 1-ethyl-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea.
What is the SMILES notation for 1-ethyl-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea?
The canonical SMILES for 1-ethyl-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea is CCNC(=O)NC(C)c1ccc(-n2cncn2)cc1.
What is the InChIKey of 1-ethyl-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea?
The InChIKey is ZJMOTPQCGOMSDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O/c1-3-15-13(19)17-10(2)11-4-6-12(7-5-11)18-9-14-8-16-18/h4-10H,3H2,1-2H3,(H2,15,17,19).
What are the key properties of 1-ethyl-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea?
1-ethyl-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea has a molecular weight of 259.31 g/mol, XLogP of 1.65, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea is sourced from PubChem (CID 47112316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).