1-[(2S)-4-(4-methoxyphenyl)butan-2-yl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea

C17H25N5O2 — CID 95192101

IUPAC1-[(2S)-4-(4-methoxyphenyl)butan-2-yl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
SMILESCOc1ccc(CC[C@H](C)NC(=O)N[C@@H](C)c2nncn2C)cc1
InChIInChI=1S/C17H25N5O2/c1-12(5-6-14-7-9-15(24-4)10-8-14)19-17(23)20-13(2)16-21-18-11-22(16)3/h7-13H,5-6H2,1-4H3,(H2,19,20,23)/t12-,13-/m0/s1
InChIKeyOAXPFVRYQUUGJJ-STQMWFEESA-N
MW331.42 g/mol
LogP2.21
Rot. Bonds7

About 1-[(2S)-4-(4-methoxyphenyl)butan-2-yl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea

1-[(2S)-4-(4-methoxyphenyl)butan-2-yl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea (PubChem CID 95192101) has the molecular formula C17H25N5O2 and a molecular weight of 331.42 g/mol. Its IUPAC name is 1-[(2S)-4-(4-methoxyphenyl)butan-2-yl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea.

Molecular Properties

Compound Name1-[(2S)-4-(4-methoxyphenyl)butan-2-yl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
PubChem CID95192101
Molecular FormulaC17H25N5O2
Molecular Weight331.42 g/mol
Exact Mass331.20
IUPAC Name1-[(2S)-4-(4-methoxyphenyl)butan-2-yl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
SMILESCOc1ccc(CC[C@H](C)NC(=O)N[C@@H](C)c2nncn2C)cc1
InChIInChI=1S/C17H25N5O2/c1-12(5-6-14-7-9-15(24-4)10-8-14)19-17(23)20-13(2)16-21-18-11-22(16)3/h7-13H,5-6H2,1-4H3,(H2,19,20,23)/t12-,13-/m0/s1
InChIKeyOAXPFVRYQUUGJJ-STQMWFEESA-N
XLogP2.21
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[(2S)-4-(4-methoxyphenyl)butan-2-yl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(S)-cyclopropyl-(4-methoxyphenyl)methyl]-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 95134936
1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-[(4-propoxyphenyl)methyl]urea
CID 51084332
N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-4-propylbenzamide
CID 47403301
4-(4-methoxyphenyl)-N-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]piperazine-1-carboxamide
CID 95126891
4-(4-methoxyphenyl)-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]piperazine-1-carboxamide
CID 95126890
1-[4-(aminomethyl)phenyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 62118708
(2R)-N-[2-(4-methoxyphenyl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8977843
1-[2-[4-(cyanomethyl)phenoxy]ethyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 167846028
1-[(1R)-1-(4-ethoxy-3-methoxyphenyl)ethyl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 94119994
1-[4-(4-methoxyphenyl)butan-2-yl]-3-phenylurea
CID 168974100
(2R)-3-hydroxy-2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]propanoic acid
CID 80757366
1-(2-methylpropoxy)-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 99640495

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4-(4-methoxyphenyl)butan-2-yl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea?
The IUPAC name of 1-[(2S)-4-(4-methoxyphenyl)butan-2-yl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea (CID 95192101) is 1-[(2S)-4-(4-methoxyphenyl)butan-2-yl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea.
What is the SMILES notation for 1-[(2S)-4-(4-methoxyphenyl)butan-2-yl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea?
The canonical SMILES for 1-[(2S)-4-(4-methoxyphenyl)butan-2-yl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea is COc1ccc(CC[C@H](C)NC(=O)N[C@@H](C)c2nncn2C)cc1.
What is the InChIKey of 1-[(2S)-4-(4-methoxyphenyl)butan-2-yl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea?
The InChIKey is OAXPFVRYQUUGJJ-STQMWFEESA-N. The full InChI is InChI=1S/C17H25N5O2/c1-12(5-6-14-7-9-15(24-4)10-8-14)19-17(23)20-13(2)16-21-18-11-22(16)3/h7-13H,5-6H2,1-4H3,(H2,19,20,23)/t12-,13-/m0/s1.
What are the key properties of 1-[(2S)-4-(4-methoxyphenyl)butan-2-yl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea?
1-[(2S)-4-(4-methoxyphenyl)butan-2-yl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea has a molecular weight of 331.42 g/mol, XLogP of 2.21, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-4-(4-methoxyphenyl)butan-2-yl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea is sourced from PubChem (CID 95192101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).