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

C17H25N5O2 — CID 94031329

IUPAC1-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-[[2-(propan-2-yloxymethyl)phenyl]methyl]urea
SMILESCC(C)OCc1ccccc1CNC(=O)N[C@H](C)c1nncn1C
InChIInChI=1S/C17H25N5O2/c1-12(2)24-10-15-8-6-5-7-14(15)9-18-17(23)20-13(3)16-21-19-11-22(16)4/h5-8,11-13H,9-10H2,1-4H3,(H2,18,20,23)/t13-/m1/s1
InChIKeyJJLLHALUMQUMMF-CYBMUJFWSA-N
MW331.42 g/mol
LogP2.30
Rot. Bonds7

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

1-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-[[2-(propan-2-yloxymethyl)phenyl]methyl]urea (PubChem CID 94031329) has the molecular formula C17H25N5O2 and a molecular weight of 331.42 g/mol. Its IUPAC name is 1-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-[[2-(propan-2-yloxymethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-[[2-(propan-2-yloxymethyl)phenyl]methyl]urea
PubChem CID94031329
Molecular FormulaC17H25N5O2
Molecular Weight331.42 g/mol
Exact Mass331.20
IUPAC Name1-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-[[2-(propan-2-yloxymethyl)phenyl]methyl]urea
SMILESCC(C)OCc1ccccc1CNC(=O)N[C@H](C)c1nncn1C
InChIInChI=1S/C17H25N5O2/c1-12(2)24-10-15-8-6-5-7-14(15)9-18-17(23)20-13(3)16-21-19-11-22(16)4/h5-8,11-13H,9-10H2,1-4H3,(H2,18,20,23)/t13-/m1/s1
InChIKeyJJLLHALUMQUMMF-CYBMUJFWSA-N
XLogP2.30
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 ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-[[2-(propan-2-yloxymethyl)phenyl]methyl]urea with MolForge

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Related Compounds

1-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-[(2-propan-2-yloxy-3-pyridinyl)methyl]urea
CID 94114337
1-[(2-cyclopentyloxy-3-pyridinyl)methyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 51084342
N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-(2-propan-2-ylphenyl)acetamide
CID 155960696
1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-[1-(2-propan-2-yloxyphenyl)ethyl]urea
CID 53499488
1-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]urea
CID 94114303
2-hydroxy-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]propanoic acid
CID 66165937
1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-[(4-propoxyphenyl)methyl]urea
CID 51084332
1-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-[(2R)-2-phenyl-2-pyrrolidin-1-ylethyl]urea
CID 97089877
2-[[2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]acetyl]amino]acetic acid
CID 62117206
1-(2-methylpropoxy)-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 99640495
1-[(R)-cyclopropyl(phenyl)methyl]-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 94047977
1-[3-(4-methylphenoxy)propyl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 95273150

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-[[2-(propan-2-yloxymethyl)phenyl]methyl]urea?
The IUPAC name of 1-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-[[2-(propan-2-yloxymethyl)phenyl]methyl]urea (CID 94031329) is 1-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-[[2-(propan-2-yloxymethyl)phenyl]methyl]urea.
What is the SMILES notation for 1-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-[[2-(propan-2-yloxymethyl)phenyl]methyl]urea?
The canonical SMILES for 1-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-[[2-(propan-2-yloxymethyl)phenyl]methyl]urea is CC(C)OCc1ccccc1CNC(=O)N[C@H](C)c1nncn1C.
What is the InChIKey of 1-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-[[2-(propan-2-yloxymethyl)phenyl]methyl]urea?
The InChIKey is JJLLHALUMQUMMF-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H25N5O2/c1-12(2)24-10-15-8-6-5-7-14(15)9-18-17(23)20-13(3)16-21-19-11-22(16)4/h5-8,11-13H,9-10H2,1-4H3,(H2,18,20,23)/t13-/m1/s1.
What are the key properties of 1-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-[[2-(propan-2-yloxymethyl)phenyl]methyl]urea?
1-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-[[2-(propan-2-yloxymethyl)phenyl]methyl]urea has a molecular weight of 331.42 g/mol, XLogP of 2.30, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-[[2-(propan-2-yloxymethyl)phenyl]methyl]urea is sourced from PubChem (CID 94031329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).