1-methyl-3-[2-(2-phenylethynyl)phenyl]-1-[2-(1,2,4-triazol-4-yl)ethyl]urea

C20H19N5O — CID 71920484

IUPAC1-methyl-3-[2-(2-phenylethynyl)phenyl]-1-[2-(1,2,4-triazol-4-yl)ethyl]urea
SMILESCN(CCn1cnnc1)C(=O)Nc1ccccc1C#Cc1ccccc1
InChIInChI=1S/C20H19N5O/c1-24(13-14-25-15-21-22-16-25)20(26)23-19-10-6-5-9-18(19)12-11-17-7-3-2-4-8-17/h2-10,15-16H,13-14H2,1H3,(H,23,26)
InChIKeyHMYFLGLTXRZXJB-UHFFFAOYSA-N
MW345.41 g/mol
LogP2.84
Rot. Bonds4

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

1-methyl-3-[2-(2-phenylethynyl)phenyl]-1-[2-(1,2,4-triazol-4-yl)ethyl]urea (PubChem CID 71920484) has the molecular formula C20H19N5O and a molecular weight of 345.41 g/mol. Its IUPAC name is 1-methyl-3-[2-(2-phenylethynyl)phenyl]-1-[2-(1,2,4-triazol-4-yl)ethyl]urea.

Molecular Properties

Compound Name1-methyl-3-[2-(2-phenylethynyl)phenyl]-1-[2-(1,2,4-triazol-4-yl)ethyl]urea
PubChem CID71920484
Molecular FormulaC20H19N5O
Molecular Weight345.41 g/mol
Exact Mass345.16
IUPAC Name1-methyl-3-[2-(2-phenylethynyl)phenyl]-1-[2-(1,2,4-triazol-4-yl)ethyl]urea
SMILESCN(CCn1cnnc1)C(=O)Nc1ccccc1C#Cc1ccccc1
InChIInChI=1S/C20H19N5O/c1-24(13-14-25-15-21-22-16-25)20(26)23-19-10-6-5-9-18(19)12-11-17-7-3-2-4-8-17/h2-10,15-16H,13-14H2,1H3,(H,23,26)
InChIKeyHMYFLGLTXRZXJB-UHFFFAOYSA-N
XLogP2.84
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.41
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-methyl-3-[2-(2-methylpropoxy)phenyl]-1-[2-(1,2,4-triazol-4-yl)ethyl]urea
CID 146126898
4-[(2-cyanophenyl)carbamoyl-methylamino]butanoic acid
CID 43329804
2-phenyl-N-[2-(2-phenylethynyl)phenyl]propanamide
CID 11508117
N-methyl-N-phenyl-2-[2-(2-phenylethynyl)anilino]acetamide
CID 132939036
4-[2-(2-phenylethynyl)anilino]butan-2-one
CID 86040634
N-[2-(2-phenylethynyl)phenyl]-4-propylbenzamide
CID 2248969
2-hydroxy-3-[[2-hydroxyethyl(methyl)carbamoyl]amino]benzoic acid
CID 113458475
1-(3-hydroxypropyl)-3-[2-(2-phenylethynyl)phenyl]urea
CID 111566381
3-[[2-cyanoethyl(methyl)carbamoyl]amino]-2-hydroxybenzoic acid
CID 113458467
[2-[2-[6-[2-[2-(carbamoylamino)phenyl]ethynyl]-4-(dimethylamino)-2-pyridinyl]ethynyl]phenyl]urea
CID 118565687
4-(hydroxymethyl)-N-[2-(2-phenylethynyl)phenyl]piperidine-1-carboxamide
CID 111566379
1-methyl-3-(2-methylphenyl)-1-[(1-methylpyrrol-2-yl)methyl]urea
CID 53016552

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[2-(2-phenylethynyl)phenyl]-1-[2-(1,2,4-triazol-4-yl)ethyl]urea?
The IUPAC name of 1-methyl-3-[2-(2-phenylethynyl)phenyl]-1-[2-(1,2,4-triazol-4-yl)ethyl]urea (CID 71920484) is 1-methyl-3-[2-(2-phenylethynyl)phenyl]-1-[2-(1,2,4-triazol-4-yl)ethyl]urea.
What is the SMILES notation for 1-methyl-3-[2-(2-phenylethynyl)phenyl]-1-[2-(1,2,4-triazol-4-yl)ethyl]urea?
The canonical SMILES for 1-methyl-3-[2-(2-phenylethynyl)phenyl]-1-[2-(1,2,4-triazol-4-yl)ethyl]urea is CN(CCn1cnnc1)C(=O)Nc1ccccc1C#Cc1ccccc1.
What is the InChIKey of 1-methyl-3-[2-(2-phenylethynyl)phenyl]-1-[2-(1,2,4-triazol-4-yl)ethyl]urea?
The InChIKey is HMYFLGLTXRZXJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O/c1-24(13-14-25-15-21-22-16-25)20(26)23-19-10-6-5-9-18(19)12-11-17-7-3-2-4-8-17/h2-10,15-16H,13-14H2,1H3,(H,23,26).
What are the key properties of 1-methyl-3-[2-(2-phenylethynyl)phenyl]-1-[2-(1,2,4-triazol-4-yl)ethyl]urea?
1-methyl-3-[2-(2-phenylethynyl)phenyl]-1-[2-(1,2,4-triazol-4-yl)ethyl]urea has a molecular weight of 345.41 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[2-(2-phenylethynyl)phenyl]-1-[2-(1,2,4-triazol-4-yl)ethyl]urea is sourced from PubChem (CID 71920484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).