1-(5-acetyl-2-ethoxyphenyl)-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea

C16H21N5O3 — CID 125167955

IUPAC1-(5-acetyl-2-ethoxyphenyl)-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea
SMILESCCOc1ccc(C(C)=O)cc1NC(=O)N[C@@H](C)Cn1cncn1
InChIInChI=1S/C16H21N5O3/c1-4-24-15-6-5-13(12(3)22)7-14(15)20-16(23)19-11(2)8-21-10-17-9-18-21/h5-7,9-11H,4,8H2,1-3H3,(H2,19,20,23)/t11-/m0/s1
InChIKeyKTDJWFPLSLNQNR-NSHDSACASA-N
MW331.38 g/mol
LogP2.09
Rot. Bonds7

About 1-(5-acetyl-2-ethoxyphenyl)-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea

1-(5-acetyl-2-ethoxyphenyl)-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea (PubChem CID 125167955) has the molecular formula C16H21N5O3 and a molecular weight of 331.38 g/mol. Its IUPAC name is 1-(5-acetyl-2-ethoxyphenyl)-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea.

Molecular Properties

Compound Name1-(5-acetyl-2-ethoxyphenyl)-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea
PubChem CID125167955
Molecular FormulaC16H21N5O3
Molecular Weight331.38 g/mol
Exact Mass331.16
IUPAC Name1-(5-acetyl-2-ethoxyphenyl)-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea
SMILESCCOc1ccc(C(C)=O)cc1NC(=O)N[C@@H](C)Cn1cncn1
InChIInChI=1S/C16H21N5O3/c1-4-24-15-6-5-13(12(3)22)7-14(15)20-16(23)19-11(2)8-21-10-17-9-18-21/h5-7,9-11H,4,8H2,1-3H3,(H2,19,20,23)/t11-/m0/s1
InChIKeyKTDJWFPLSLNQNR-NSHDSACASA-N
XLogP2.09
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N,N-diethyl-3-methyl-4-[[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]carbamoylamino]benzamide
CID 125176908
1-(1,3-diethyl-6-methyl-2-oxobenzimidazol-5-yl)-3-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea
CID 125177949
1-(1-ethyl-2-methylindol-5-yl)-3-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea
CID 125174038
(2S)-N-(3-acetylphenyl)-2-methyl-3-(1,2,4-triazol-1-yl)propanamide
CID 42563471
N-(5-acetyl-2-ethoxyphenyl)cyclopropanecarboxamide
CID 82156326
cyclopentyl 4-[[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]carbamoylamino]benzoate
CID 124507477
1-[2-(piperidin-1-ylmethyl)phenyl]-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea
CID 97284665
4-(3-aminopropoxy)-3-chloro-N-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]benzamide
CID 126427355
N-(5-acetyl-2-ethoxyphenyl)-2,2,2-trifluoroacetamide
CID 82156351
1-[3-(3-methylpyrazol-1-yl)phenyl]-3-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea
CID 97212819
N-(5-acetyl-2-propoxyphenyl)-2-methylpropanamide
CID 82156414
1-(1-hydroxybutan-2-yl)-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea
CID 110911522

Frequently Asked Questions

What is the IUPAC name of 1-(5-acetyl-2-ethoxyphenyl)-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea?
The IUPAC name of 1-(5-acetyl-2-ethoxyphenyl)-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea (CID 125167955) is 1-(5-acetyl-2-ethoxyphenyl)-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea.
What is the SMILES notation for 1-(5-acetyl-2-ethoxyphenyl)-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea?
The canonical SMILES for 1-(5-acetyl-2-ethoxyphenyl)-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea is CCOc1ccc(C(C)=O)cc1NC(=O)N[C@@H](C)Cn1cncn1.
What is the InChIKey of 1-(5-acetyl-2-ethoxyphenyl)-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea?
The InChIKey is KTDJWFPLSLNQNR-NSHDSACASA-N. The full InChI is InChI=1S/C16H21N5O3/c1-4-24-15-6-5-13(12(3)22)7-14(15)20-16(23)19-11(2)8-21-10-17-9-18-21/h5-7,9-11H,4,8H2,1-3H3,(H2,19,20,23)/t11-/m0/s1.
What are the key properties of 1-(5-acetyl-2-ethoxyphenyl)-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea?
1-(5-acetyl-2-ethoxyphenyl)-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea has a molecular weight of 331.38 g/mol, XLogP of 2.09, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-acetyl-2-ethoxyphenyl)-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea is sourced from PubChem (CID 125167955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).