1-(1-phenylethyl)-3-(1H-1,2,4-triazol-5-yl)urea

C11H13N5O — CID 127566989

IUPAC1-(1-phenylethyl)-3-(1H-1,2,4-triazol-5-yl)urea
SMILESCC(NC(=O)Nc1ncn[nH]1)c1ccccc1
InChIInChI=1S/C11H13N5O/c1-8(9-5-3-2-4-6-9)14-11(17)15-10-12-7-13-16-10/h2-8H,1H3,(H3,12,13,14,15,16,17)
InChIKeyYXBLTMWEYBFRRH-UHFFFAOYSA-N
MW231.26 g/mol
LogP1.69
Rot. Bonds3

About 1-(1-phenylethyl)-3-(1H-1,2,4-triazol-5-yl)urea

1-(1-phenylethyl)-3-(1H-1,2,4-triazol-5-yl)urea (PubChem CID 127566989) has the molecular formula C11H13N5O and a molecular weight of 231.26 g/mol. Its IUPAC name is 1-(1-phenylethyl)-3-(1H-1,2,4-triazol-5-yl)urea.

Molecular Properties

Compound Name1-(1-phenylethyl)-3-(1H-1,2,4-triazol-5-yl)urea
PubChem CID127566989
Molecular FormulaC11H13N5O
Molecular Weight231.26 g/mol
Exact Mass231.11
IUPAC Name1-(1-phenylethyl)-3-(1H-1,2,4-triazol-5-yl)urea
SMILESCC(NC(=O)Nc1ncn[nH]1)c1ccccc1
InChIInChI=1S/C11H13N5O/c1-8(9-5-3-2-4-6-9)14-11(17)15-10-12-7-13-16-10/h2-8H,1H3,(H3,12,13,14,15,16,17)
InChIKeyYXBLTMWEYBFRRH-UHFFFAOYSA-N
XLogP1.69
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.26
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-phenyl-3-[1-(1H-1,2,4-triazol-5-yl)ethyl]urea
CID 103886618
1-(1H-1,2,4-triazol-5-yl)-3-[4-(1H-1,2,4-triazol-5-ylcarbamoylamino)phenyl]urea
CID 4577270
1-hydroxy-3-[(1R)-1-phenylethyl]urea
CID 50905877
1-(2-methylphenyl)-3-(1-phenylethyl)urea
CID 19165597
1-[3-[1-(methylamino)ethyl]phenyl]-3-[1-(1H-1,2,4-triazol-5-yl)ethyl]urea
CID 106283450
N-(2-propan-2-ylphenyl)-N'-(1H-1,2,4-triazol-5-yl)oxamide
CID 108500578
1-(5-fluoro-2-methylphenyl)-3-[(1S)-1-phenylethyl]urea
CID 51944551
1-(1,3-benzothiazol-2-yl)-3-[(1R)-1-(1H-1,2,4-triazol-5-yl)ethyl]urea
CID 97158664
1-(7-methyl-1H-pyrazolo[3,4-c]pyridin-5-yl)-3-[(1R)-1-phenylethyl]urea
CID 145106159
1-(1,3-benzothiazol-2-yl)-3-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]urea
CID 97158663
1-[(1R)-1-(4-fluorophenyl)ethyl]-3-phenylurea
CID 27868374
1-(2-fluorophenyl)-3-[(1S)-1-phenylethyl]urea
CID 6995379

Frequently Asked Questions

What is the IUPAC name of 1-(1-phenylethyl)-3-(1H-1,2,4-triazol-5-yl)urea?
The IUPAC name of 1-(1-phenylethyl)-3-(1H-1,2,4-triazol-5-yl)urea (CID 127566989) is 1-(1-phenylethyl)-3-(1H-1,2,4-triazol-5-yl)urea.
What is the SMILES notation for 1-(1-phenylethyl)-3-(1H-1,2,4-triazol-5-yl)urea?
The canonical SMILES for 1-(1-phenylethyl)-3-(1H-1,2,4-triazol-5-yl)urea is CC(NC(=O)Nc1ncn[nH]1)c1ccccc1.
What is the InChIKey of 1-(1-phenylethyl)-3-(1H-1,2,4-triazol-5-yl)urea?
The InChIKey is YXBLTMWEYBFRRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O/c1-8(9-5-3-2-4-6-9)14-11(17)15-10-12-7-13-16-10/h2-8H,1H3,(H3,12,13,14,15,16,17).
What are the key properties of 1-(1-phenylethyl)-3-(1H-1,2,4-triazol-5-yl)urea?
1-(1-phenylethyl)-3-(1H-1,2,4-triazol-5-yl)urea has a molecular weight of 231.26 g/mol, XLogP of 1.69, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-phenylethyl)-3-(1H-1,2,4-triazol-5-yl)urea is sourced from PubChem (CID 127566989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).