1-phenyl-3-[1-(1H-1,2,4-triazol-5-yl)ethyl]urea

C11H13N5O — CID 103886618

IUPAC1-phenyl-3-[1-(1H-1,2,4-triazol-5-yl)ethyl]urea
SMILESCC(NC(=O)Nc1ccccc1)c1ncn[nH]1
InChIInChI=1S/C11H13N5O/c1-8(10-12-7-13-16-10)14-11(17)15-9-5-3-2-4-6-9/h2-8H,1H3,(H,12,13,16)(H2,14,15,17)
InChIKeyWPRNLEFNMBQXKR-UHFFFAOYSA-N
MW231.26 g/mol
LogP1.69
Rot. Bonds3

About 1-phenyl-3-[1-(1H-1,2,4-triazol-5-yl)ethyl]urea

1-phenyl-3-[1-(1H-1,2,4-triazol-5-yl)ethyl]urea (PubChem CID 103886618) has the molecular formula C11H13N5O and a molecular weight of 231.26 g/mol. Its IUPAC name is 1-phenyl-3-[1-(1H-1,2,4-triazol-5-yl)ethyl]urea.

Molecular Properties

Compound Name1-phenyl-3-[1-(1H-1,2,4-triazol-5-yl)ethyl]urea
PubChem CID103886618
Molecular FormulaC11H13N5O
Molecular Weight231.26 g/mol
Exact Mass231.11
IUPAC Name1-phenyl-3-[1-(1H-1,2,4-triazol-5-yl)ethyl]urea
SMILESCC(NC(=O)Nc1ccccc1)c1ncn[nH]1
InChIInChI=1S/C11H13N5O/c1-8(10-12-7-13-16-10)14-11(17)15-9-5-3-2-4-6-9/h2-8H,1H3,(H,12,13,16)(H2,14,15,17)
InChIKeyWPRNLEFNMBQXKR-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-[3-[1-(methylamino)ethyl]phenyl]-3-[1-(1H-1,2,4-triazol-5-yl)ethyl]urea
CID 106283450
1-(2-methoxyphenyl)-3-[(1R)-1-(1H-1,2,4-triazol-5-yl)ethyl]urea
CID 97158674
2-hydroxy-3-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]benzoic acid
CID 106283408
1-(4-cyclopentyloxyphenyl)-3-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]urea
CID 97257371
1-(2-chloro-3-pyridinyl)-3-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]urea
CID 97158665
2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]acetic acid
CID 106283363
1-(1,3-benzothiazol-2-yl)-3-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]urea
CID 97158663
1-(1,3-benzothiazol-2-yl)-3-[(1R)-1-(1H-1,2,4-triazol-5-yl)ethyl]urea
CID 97158664
1-(2-ethylquinolin-4-yl)-3-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]urea
CID 124728310
1-(1-phenylethyl)-3-(1H-1,2,4-triazol-5-yl)urea
CID 127566989
3-methyl-2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid
CID 106283360
3-phenyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide
CID 113246893

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-[1-(1H-1,2,4-triazol-5-yl)ethyl]urea?
The IUPAC name of 1-phenyl-3-[1-(1H-1,2,4-triazol-5-yl)ethyl]urea (CID 103886618) is 1-phenyl-3-[1-(1H-1,2,4-triazol-5-yl)ethyl]urea.
What is the SMILES notation for 1-phenyl-3-[1-(1H-1,2,4-triazol-5-yl)ethyl]urea?
The canonical SMILES for 1-phenyl-3-[1-(1H-1,2,4-triazol-5-yl)ethyl]urea is CC(NC(=O)Nc1ccccc1)c1ncn[nH]1.
What is the InChIKey of 1-phenyl-3-[1-(1H-1,2,4-triazol-5-yl)ethyl]urea?
The InChIKey is WPRNLEFNMBQXKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O/c1-8(10-12-7-13-16-10)14-11(17)15-9-5-3-2-4-6-9/h2-8H,1H3,(H,12,13,16)(H2,14,15,17).
What are the key properties of 1-phenyl-3-[1-(1H-1,2,4-triazol-5-yl)ethyl]urea?
1-phenyl-3-[1-(1H-1,2,4-triazol-5-yl)ethyl]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-phenyl-3-[1-(1H-1,2,4-triazol-5-yl)ethyl]urea is sourced from PubChem (CID 103886618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).