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

C13H19N5OS — CID 47253181

IUPAC3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-1-(1-thiophen-2-ylethyl)urea
SMILESCCn1cnnc1CNC(=O)N(C)C(C)c1cccs1
InChIInChI=1S/C13H19N5OS/c1-4-18-9-15-16-12(18)8-14-13(19)17(3)10(2)11-6-5-7-20-11/h5-7,9-10H,4,8H2,1-3H3,(H,14,19)
InChIKeyLIFPQOOSGWOGGW-UHFFFAOYSA-N
MW293.40 g/mol
LogP2.26
Rot. Bonds5

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

3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-1-(1-thiophen-2-ylethyl)urea (PubChem CID 47253181) has the molecular formula C13H19N5OS and a molecular weight of 293.40 g/mol. Its IUPAC name is 3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-1-(1-thiophen-2-ylethyl)urea.

Molecular Properties

Compound Name3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-1-(1-thiophen-2-ylethyl)urea
PubChem CID47253181
Molecular FormulaC13H19N5OS
Molecular Weight293.40 g/mol
Exact Mass293.13
IUPAC Name3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-1-(1-thiophen-2-ylethyl)urea
SMILESCCn1cnnc1CNC(=O)N(C)C(C)c1cccs1
InChIInChI=1S/C13H19N5OS/c1-4-18-9-15-16-12(18)8-14-13(19)17(3)10(2)11-6-5-7-20-11/h5-7,9-10H,4,8H2,1-3H3,(H,14,19)
InChIKeyLIFPQOOSGWOGGW-UHFFFAOYSA-N
XLogP2.26
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.40
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-1-(1-thiophen-2-ylethyl)urea?
The IUPAC name of 3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-1-(1-thiophen-2-ylethyl)urea (CID 47253181) is 3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-1-(1-thiophen-2-ylethyl)urea.
What is the SMILES notation for 3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-1-(1-thiophen-2-ylethyl)urea?
The canonical SMILES for 3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-1-(1-thiophen-2-ylethyl)urea is CCn1cnnc1CNC(=O)N(C)C(C)c1cccs1.
What is the InChIKey of 3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-1-(1-thiophen-2-ylethyl)urea?
The InChIKey is LIFPQOOSGWOGGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5OS/c1-4-18-9-15-16-12(18)8-14-13(19)17(3)10(2)11-6-5-7-20-11/h5-7,9-10H,4,8H2,1-3H3,(H,14,19).
What are the key properties of 3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-1-(1-thiophen-2-ylethyl)urea?
3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-1-(1-thiophen-2-ylethyl)urea has a molecular weight of 293.40 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-1-(1-thiophen-2-ylethyl)urea is sourced from PubChem (CID 47253181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).