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

C11H21N5O — CID 47218838

IUPAC1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(3-methylbutan-2-yl)urea
SMILESCCn1cnnc1CNC(=O)NC(C)C(C)C
InChIInChI=1S/C11H21N5O/c1-5-16-7-13-15-10(16)6-12-11(17)14-9(4)8(2)3/h7-9H,5-6H2,1-4H3,(H2,12,14,17)
InChIKeyIRZLDRBUPWEGTR-UHFFFAOYSA-N
MW239.32 g/mol
LogP1.14
Rot. Bonds5

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

1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(3-methylbutan-2-yl)urea (PubChem CID 47218838) has the molecular formula C11H21N5O and a molecular weight of 239.32 g/mol. Its IUPAC name is 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(3-methylbutan-2-yl)urea.

Molecular Properties

Compound Name1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(3-methylbutan-2-yl)urea
PubChem CID47218838
Molecular FormulaC11H21N5O
Molecular Weight239.32 g/mol
Exact Mass239.17
IUPAC Name1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(3-methylbutan-2-yl)urea
SMILESCCn1cnnc1CNC(=O)NC(C)C(C)C
InChIInChI=1S/C11H21N5O/c1-5-16-7-13-15-10(16)6-12-11(17)14-9(4)8(2)3/h7-9H,5-6H2,1-4H3,(H2,12,14,17)
InChIKeyIRZLDRBUPWEGTR-UHFFFAOYSA-N
XLogP1.14
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(3-methylbutan-2-yl)urea?
The IUPAC name of 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(3-methylbutan-2-yl)urea (CID 47218838) is 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(3-methylbutan-2-yl)urea.
What is the SMILES notation for 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(3-methylbutan-2-yl)urea?
The canonical SMILES for 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(3-methylbutan-2-yl)urea is CCn1cnnc1CNC(=O)NC(C)C(C)C.
What is the InChIKey of 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(3-methylbutan-2-yl)urea?
The InChIKey is IRZLDRBUPWEGTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N5O/c1-5-16-7-13-15-10(16)6-12-11(17)14-9(4)8(2)3/h7-9H,5-6H2,1-4H3,(H2,12,14,17).
What are the key properties of 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(3-methylbutan-2-yl)urea?
1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(3-methylbutan-2-yl)urea has a molecular weight of 239.32 g/mol, XLogP of 1.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(3-methylbutan-2-yl)urea is sourced from PubChem (CID 47218838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).