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

C12H17N5OS — CID 47220467

IUPAC1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(1-thiophen-2-ylethyl)urea
SMILESCCn1cnnc1CNC(=O)NC(C)c1cccs1
InChIInChI=1S/C12H17N5OS/c1-3-17-8-14-16-11(17)7-13-12(18)15-9(2)10-5-4-6-19-10/h4-6,8-9H,3,7H2,1-2H3,(H2,13,15,18)
InChIKeyNJZZZQGDHXQLCQ-UHFFFAOYSA-N
MW279.37 g/mol
LogP1.92
Rot. Bonds5

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

1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(1-thiophen-2-ylethyl)urea (PubChem CID 47220467) has the molecular formula C12H17N5OS and a molecular weight of 279.37 g/mol. Its IUPAC name is 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(1-thiophen-2-ylethyl)urea.

Molecular Properties

Compound Name1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(1-thiophen-2-ylethyl)urea
PubChem CID47220467
Molecular FormulaC12H17N5OS
Molecular Weight279.37 g/mol
Exact Mass279.12
IUPAC Name1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(1-thiophen-2-ylethyl)urea
SMILESCCn1cnnc1CNC(=O)NC(C)c1cccs1
InChIInChI=1S/C12H17N5OS/c1-3-17-8-14-16-11(17)7-13-12(18)15-9(2)10-5-4-6-19-10/h4-6,8-9H,3,7H2,1-2H3,(H2,13,15,18)
InChIKeyNJZZZQGDHXQLCQ-UHFFFAOYSA-N
XLogP1.92
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(1-thiophen-2-ylethyl)urea?
The IUPAC name of 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(1-thiophen-2-ylethyl)urea (CID 47220467) is 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(1-thiophen-2-ylethyl)urea.
What is the SMILES notation for 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(1-thiophen-2-ylethyl)urea?
The canonical SMILES for 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(1-thiophen-2-ylethyl)urea is CCn1cnnc1CNC(=O)NC(C)c1cccs1.
What is the InChIKey of 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(1-thiophen-2-ylethyl)urea?
The InChIKey is NJZZZQGDHXQLCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5OS/c1-3-17-8-14-16-11(17)7-13-12(18)15-9(2)10-5-4-6-19-10/h4-6,8-9H,3,7H2,1-2H3,(H2,13,15,18).
What are the key properties of 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(1-thiophen-2-ylethyl)urea?
1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(1-thiophen-2-ylethyl)urea has a molecular weight of 279.37 g/mol, XLogP of 1.92, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(1-thiophen-2-ylethyl)urea is sourced from PubChem (CID 47220467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).