1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-3-(2-hydroxy-2-thiophen-3-ylpropyl)urea

C18H21N5O2S — CID 71847782

IUPAC1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-3-(2-hydroxy-2-thiophen-3-ylpropyl)urea
SMILESCc1nc(C)n(-c2ccccc2NC(=O)NCC(C)(O)c2ccsc2)n1
InChIInChI=1S/C18H21N5O2S/c1-12-20-13(2)23(22-12)16-7-5-4-6-15(16)21-17(24)19-11-18(3,25)14-8-9-26-10-14/h4-10,25H,11H2,1-3H3,(H2,19,21,24)
InChIKeyVSCZDZHOFMNSFA-UHFFFAOYSA-N
MW371.47 g/mol
LogP2.97
Rot. Bonds5

About 1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-3-(2-hydroxy-2-thiophen-3-ylpropyl)urea

1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-3-(2-hydroxy-2-thiophen-3-ylpropyl)urea (PubChem CID 71847782) has the molecular formula C18H21N5O2S and a molecular weight of 371.47 g/mol. Its IUPAC name is 1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-3-(2-hydroxy-2-thiophen-3-ylpropyl)urea.

Molecular Properties

Compound Name1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-3-(2-hydroxy-2-thiophen-3-ylpropyl)urea
PubChem CID71847782
Molecular FormulaC18H21N5O2S
Molecular Weight371.47 g/mol
Exact Mass371.14
IUPAC Name1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-3-(2-hydroxy-2-thiophen-3-ylpropyl)urea
SMILESCc1nc(C)n(-c2ccccc2NC(=O)NCC(C)(O)c2ccsc2)n1
InChIInChI=1S/C18H21N5O2S/c1-12-20-13(2)23(22-12)16-7-5-4-6-15(16)21-17(24)19-11-18(3,25)14-8-9-26-10-14/h4-10,25H,11H2,1-3H3,(H2,19,21,24)
InChIKeyVSCZDZHOFMNSFA-UHFFFAOYSA-N
XLogP2.97
TPSA92.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.47
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-3-(2-hydroxy-2-thiophen-3-ylpropyl)urea with MolForge

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Related Compounds

1-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[2-(5-methylpyrazol-1-yl)phenyl]urea
CID 126773459
1-(3-fluoro-2-methylphenyl)-3-(2-hydroxy-2-thiophen-3-ylpropyl)urea
CID 111521345
1-(2-hydroxy-2-thiophen-3-ylpropyl)-3-phenylurea
CID 111450187
1-[(2R)-2-hydroxy-2-thiophen-3-ylpropyl]-3-(1-methyl-2-oxo-3-pyridinyl)urea
CID 95782891
1-(2-cyclopropylethyl)-3-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]urea
CID 84590782
1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-3-(1,2-oxazol-3-ylmethyl)urea
CID 75433856
1-(2-hydroxy-2-thiophen-3-ylpropyl)-3-(naphthalen-1-ylmethyl)urea
CID 111450577
1-[2-(2-chlorophenyl)ethyl]-3-(2-hydroxy-2-thiophen-3-ylpropyl)urea
CID 111450574
1-(4,6-dimethyl-2-pyridinyl)-3-(2-hydroxy-2-thiophen-3-ylpropyl)urea
CID 75523367
1-(4-acetylphenyl)-3-(2-hydroxy-2-thiophen-3-ylpropyl)urea
CID 111450202
N-(2-hydroxy-2-thiophen-3-ylpropyl)benzamide
CID 111451803
1-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[(1-phenylcyclopropyl)methyl]urea
CID 111450384

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-3-(2-hydroxy-2-thiophen-3-ylpropyl)urea?
The IUPAC name of 1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-3-(2-hydroxy-2-thiophen-3-ylpropyl)urea (CID 71847782) is 1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-3-(2-hydroxy-2-thiophen-3-ylpropyl)urea.
What is the SMILES notation for 1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-3-(2-hydroxy-2-thiophen-3-ylpropyl)urea?
The canonical SMILES for 1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-3-(2-hydroxy-2-thiophen-3-ylpropyl)urea is Cc1nc(C)n(-c2ccccc2NC(=O)NCC(C)(O)c2ccsc2)n1.
What is the InChIKey of 1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-3-(2-hydroxy-2-thiophen-3-ylpropyl)urea?
The InChIKey is VSCZDZHOFMNSFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2S/c1-12-20-13(2)23(22-12)16-7-5-4-6-15(16)21-17(24)19-11-18(3,25)14-8-9-26-10-14/h4-10,25H,11H2,1-3H3,(H2,19,21,24).
What are the key properties of 1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-3-(2-hydroxy-2-thiophen-3-ylpropyl)urea?
1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-3-(2-hydroxy-2-thiophen-3-ylpropyl)urea has a molecular weight of 371.47 g/mol, XLogP of 2.97, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-3-(2-hydroxy-2-thiophen-3-ylpropyl)urea is sourced from PubChem (CID 71847782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).