1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(2-hydroxy-2-thiophen-3-ylpropyl)urea

C14H21N5O2S — CID 111483022

IUPAC1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(2-hydroxy-2-thiophen-3-ylpropyl)urea
SMILESCCc1nncn1CCNC(=O)NCC(C)(O)c1ccsc1
InChIInChI=1S/C14H21N5O2S/c1-3-12-18-17-10-19(12)6-5-15-13(20)16-9-14(2,21)11-4-7-22-8-11/h4,7-8,10,21H,3,5-6,9H2,1-2H3,(H2,15,16,20)
InChIKeyQRRVYJDBEMLYFE-UHFFFAOYSA-N
MW323.42 g/mol
LogP1.11
Rot. Bonds7

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

1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(2-hydroxy-2-thiophen-3-ylpropyl)urea (PubChem CID 111483022) has the molecular formula C14H21N5O2S and a molecular weight of 323.42 g/mol. Its IUPAC name is 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(2-hydroxy-2-thiophen-3-ylpropyl)urea.

Molecular Properties

Compound Name1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(2-hydroxy-2-thiophen-3-ylpropyl)urea
PubChem CID111483022
Molecular FormulaC14H21N5O2S
Molecular Weight323.42 g/mol
Exact Mass323.14
IUPAC Name1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(2-hydroxy-2-thiophen-3-ylpropyl)urea
SMILESCCc1nncn1CCNC(=O)NCC(C)(O)c1ccsc1
InChIInChI=1S/C14H21N5O2S/c1-3-12-18-17-10-19(12)6-5-15-13(20)16-9-14(2,21)11-4-7-22-8-11/h4,7-8,10,21H,3,5-6,9H2,1-2H3,(H2,15,16,20)
InChIKeyQRRVYJDBEMLYFE-UHFFFAOYSA-N
XLogP1.11
TPSA92.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2-hydroxy-2-thiophen-3-ylpropyl)-3-pentylurea
CID 111450359
1-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[4-(2-oxo-1-pyridinyl)butyl]urea
CID 111455536
1-[2-(1-ethylpiperidin-4-yl)ethyl]-3-(2-hydroxy-2-thiophen-3-ylpropyl)urea
CID 111508204
N-(2-hydroxy-2-thiophen-3-ylpropyl)-2,2-dimethylpropanamide
CID 111452293
1-[2-(2-chlorophenyl)ethyl]-3-(2-hydroxy-2-thiophen-3-ylpropyl)urea
CID 111450574
1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-(2-hydroxy-2-thiophen-3-ylpropyl)urea
CID 111976782
1-(2-hydroxy-2-thiophen-3-ylpropyl)-3-phenylurea
CID 111450187
1-(2-hydroxy-2-thiophen-3-ylpropyl)-3-(1-methylpiperidin-4-yl)urea
CID 111453966
1-[(2S)-2-hydroxy-2-thiophen-3-ylpropyl]-3-(4-nitrophenyl)urea
CID 95775457
N-[(2S)-2-hydroxy-2-thiophen-3-ylpropyl]-3-methylbut-2-enamide
CID 96567087
N-(2-hydroxy-2-thiophen-3-ylpropyl)-3,3-dimethylbutanamide
CID 111452236
1-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]-3-(2-hydroxy-2-thiophen-3-ylpropyl)urea
CID 111475357

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(2-hydroxy-2-thiophen-3-ylpropyl)urea?
The IUPAC name of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(2-hydroxy-2-thiophen-3-ylpropyl)urea (CID 111483022) is 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(2-hydroxy-2-thiophen-3-ylpropyl)urea.
What is the SMILES notation for 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(2-hydroxy-2-thiophen-3-ylpropyl)urea?
The canonical SMILES for 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(2-hydroxy-2-thiophen-3-ylpropyl)urea is CCc1nncn1CCNC(=O)NCC(C)(O)c1ccsc1.
What is the InChIKey of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(2-hydroxy-2-thiophen-3-ylpropyl)urea?
The InChIKey is QRRVYJDBEMLYFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O2S/c1-3-12-18-17-10-19(12)6-5-15-13(20)16-9-14(2,21)11-4-7-22-8-11/h4,7-8,10,21H,3,5-6,9H2,1-2H3,(H2,15,16,20).
What are the key properties of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(2-hydroxy-2-thiophen-3-ylpropyl)urea?
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(2-hydroxy-2-thiophen-3-ylpropyl)urea has a molecular weight of 323.42 g/mol, XLogP of 1.11, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(2-hydroxy-2-thiophen-3-ylpropyl)urea is sourced from PubChem (CID 111483022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).