1-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-3-propan-2-ylurea

C15H21N5O2S — CID 90541844

IUPAC1-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NCCn1nc(-c2cccs2)n(C2CC2)c1=O
InChIInChI=1S/C15H21N5O2S/c1-10(2)17-14(21)16-7-8-19-15(22)20(11-5-6-11)13(18-19)12-4-3-9-23-12/h3-4,9-11H,5-8H2,1-2H3,(H2,16,17,21)
InChIKeyAWERVNJULHPYPS-UHFFFAOYSA-N
MW335.43 g/mol
LogP1.82
Rot. Bonds6

About 1-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-3-propan-2-ylurea

1-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-3-propan-2-ylurea (PubChem CID 90541844) has the molecular formula C15H21N5O2S and a molecular weight of 335.43 g/mol. Its IUPAC name is 1-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-3-propan-2-ylurea
PubChem CID90541844
Molecular FormulaC15H21N5O2S
Molecular Weight335.43 g/mol
Exact Mass335.14
IUPAC Name1-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NCCn1nc(-c2cccs2)n(C2CC2)c1=O
InChIInChI=1S/C15H21N5O2S/c1-10(2)17-14(21)16-7-8-19-15(22)20(11-5-6-11)13(18-19)12-4-3-9-23-12/h3-4,9-11H,5-8H2,1-2H3,(H2,16,17,21)
InChIKeyAWERVNJULHPYPS-UHFFFAOYSA-N
XLogP1.82
TPSA80.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-3-propan-2-ylurea?
The IUPAC name of 1-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-3-propan-2-ylurea (CID 90541844) is 1-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-3-propan-2-ylurea is CC(C)NC(=O)NCCn1nc(-c2cccs2)n(C2CC2)c1=O.
What is the InChIKey of 1-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-3-propan-2-ylurea?
The InChIKey is AWERVNJULHPYPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O2S/c1-10(2)17-14(21)16-7-8-19-15(22)20(11-5-6-11)13(18-19)12-4-3-9-23-12/h3-4,9-11H,5-8H2,1-2H3,(H2,16,17,21).
What are the key properties of 1-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-3-propan-2-ylurea?
1-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-3-propan-2-ylurea has a molecular weight of 335.43 g/mol, XLogP of 1.82, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-3-propan-2-ylurea is sourced from PubChem (CID 90541844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).