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

C17H25N5O2 — CID 126440605

IUPAC1-ethyl-1-[2-(3-methylphenoxy)ethyl]-3-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea
SMILESCCN(CCOc1cccc(C)c1)C(=O)N[C@H](C)Cn1cncn1
InChIInChI=1S/C17H25N5O2/c1-4-21(8-9-24-16-7-5-6-14(2)10-16)17(23)20-15(3)11-22-13-18-12-19-22/h5-7,10,12-13,15H,4,8-9,11H2,1-3H3,(H,20,23)/t15-/m1/s1
InChIKeyAVHGSYAVZSFJNW-OAHLLOKOSA-N
MW331.42 g/mol
LogP2.09
Rot. Bonds8

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

1-ethyl-1-[2-(3-methylphenoxy)ethyl]-3-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea (PubChem CID 126440605) has the molecular formula C17H25N5O2 and a molecular weight of 331.42 g/mol. Its IUPAC name is 1-ethyl-1-[2-(3-methylphenoxy)ethyl]-3-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea.

Molecular Properties

Compound Name1-ethyl-1-[2-(3-methylphenoxy)ethyl]-3-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea
PubChem CID126440605
Molecular FormulaC17H25N5O2
Molecular Weight331.42 g/mol
Exact Mass331.20
IUPAC Name1-ethyl-1-[2-(3-methylphenoxy)ethyl]-3-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea
SMILESCCN(CCOc1cccc(C)c1)C(=O)N[C@H](C)Cn1cncn1
InChIInChI=1S/C17H25N5O2/c1-4-21(8-9-24-16-7-5-6-14(2)10-16)17(23)20-15(3)11-22-13-18-12-19-22/h5-7,10,12-13,15H,4,8-9,11H2,1-3H3,(H,20,23)/t15-/m1/s1
InChIKeyAVHGSYAVZSFJNW-OAHLLOKOSA-N
XLogP2.09
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-ethyl-3-(1-imidazo[2,1-b][1,3,4]thiadiazol-6-ylethyl)-1-[2-(3-methylphenoxy)ethyl]urea
CID 122558681
3-phenoxy-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]propanamide
CID 90651126
1,1-diethyl-3-[2-(3-methylphenoxy)ethyl]urea
CID 112969935
1-[(4-methoxy-3-methylphenyl)methyl]-1-methyl-3-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea
CID 95760501
3-[1-(3-methoxyphenyl)propan-2-yl]-1-methyl-1-[2-(3-methylphenoxy)ethyl]urea
CID 86943339
N,N-diethyl-3-methyl-4-[[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]carbamoylamino]benzamide
CID 125176908
1,1-diethyl-3-(1-pyrazol-1-ylpropan-2-yl)urea
CID 115583841
2-(3,5-dichlorophenoxy)-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]acetamide
CID 71995156
N-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 94840300
3-(3,5-dimethylphenoxy)-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]propanamide
CID 55769708
3-hydroxy-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]pyridine-2-carboxamide
CID 154805729
N,N-dimethyl-2-[methyl-[2-(3-methylphenoxy)ethyl]amino]propanamide
CID 78818766

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-1-[2-(3-methylphenoxy)ethyl]-3-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea?
The IUPAC name of 1-ethyl-1-[2-(3-methylphenoxy)ethyl]-3-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea (CID 126440605) is 1-ethyl-1-[2-(3-methylphenoxy)ethyl]-3-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea.
What is the SMILES notation for 1-ethyl-1-[2-(3-methylphenoxy)ethyl]-3-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea?
The canonical SMILES for 1-ethyl-1-[2-(3-methylphenoxy)ethyl]-3-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea is CCN(CCOc1cccc(C)c1)C(=O)N[C@H](C)Cn1cncn1.
What is the InChIKey of 1-ethyl-1-[2-(3-methylphenoxy)ethyl]-3-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea?
The InChIKey is AVHGSYAVZSFJNW-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H25N5O2/c1-4-21(8-9-24-16-7-5-6-14(2)10-16)17(23)20-15(3)11-22-13-18-12-19-22/h5-7,10,12-13,15H,4,8-9,11H2,1-3H3,(H,20,23)/t15-/m1/s1.
What are the key properties of 1-ethyl-1-[2-(3-methylphenoxy)ethyl]-3-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea?
1-ethyl-1-[2-(3-methylphenoxy)ethyl]-3-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea has a molecular weight of 331.42 g/mol, XLogP of 2.09, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-1-[2-(3-methylphenoxy)ethyl]-3-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea is sourced from PubChem (CID 126440605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).