1-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea

C16H20N6O3 — CID 97455447

IUPAC1-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea
SMILESCCN1C(=O)COc2ccc(NC(=O)N[C@@H](C)Cn3cncn3)cc21
InChIInChI=1S/C16H20N6O3/c1-3-22-13-6-12(4-5-14(13)25-8-15(22)23)20-16(24)19-11(2)7-21-10-17-9-18-21/h4-6,9-11H,3,7-8H2,1-2H3,(H2,19,20,24)/t11-/m0/s1
InChIKeyKOYHDSSIGCNPPU-NSHDSACASA-N
MW344.38 g/mol
LogP1.23
Rot. Bonds5

About 1-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea

1-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea (PubChem CID 97455447) has the molecular formula C16H20N6O3 and a molecular weight of 344.38 g/mol. Its IUPAC name is 1-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea.

Molecular Properties

Compound Name1-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea
PubChem CID97455447
Molecular FormulaC16H20N6O3
Molecular Weight344.38 g/mol
Exact Mass344.16
IUPAC Name1-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea
SMILESCCN1C(=O)COc2ccc(NC(=O)N[C@@H](C)Cn3cncn3)cc21
InChIInChI=1S/C16H20N6O3/c1-3-22-13-6-12(4-5-14(13)25-8-15(22)23)20-16(24)19-11(2)7-21-10-17-9-18-21/h4-6,9-11H,3,7-8H2,1-2H3,(H2,19,20,24)/t11-/m0/s1
InChIKeyKOYHDSSIGCNPPU-NSHDSACASA-N
XLogP1.23
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.38
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 125174038
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CID 125177949
1-[4-(morpholin-4-ylmethyl)phenyl]-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea
CID 72868222
1-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-3-[2-(1H-imidazol-5-yl)ethyl]urea
CID 118776043
1-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-3-[(3S,4S)-4-methoxy-1-propan-2-ylpyrrolidin-3-yl]urea
CID 118778907
1-(4-ethyl-3-oxo-1,4-benzoxazin-7-yl)-3-[(1R)-1-(2-methylpyrazol-3-yl)propyl]urea
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1-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-3-(3-pyridin-2-ylpropyl)urea
CID 118782796
N-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)thiophene-3-carboxamide
CID 52904693
1-(1-hydroxybutan-2-yl)-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea
CID 110911522
1-[3-(3-methylpyrazol-1-yl)phenyl]-3-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea
CID 97212819
1-(5-acetyl-2-ethoxyphenyl)-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea
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N,N-diethyl-3-methyl-4-[[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]carbamoylamino]benzamide
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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea?
The IUPAC name of 1-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea (CID 97455447) is 1-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea.
What is the SMILES notation for 1-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea?
The canonical SMILES for 1-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea is CCN1C(=O)COc2ccc(NC(=O)N[C@@H](C)Cn3cncn3)cc21.
What is the InChIKey of 1-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea?
The InChIKey is KOYHDSSIGCNPPU-NSHDSACASA-N. The full InChI is InChI=1S/C16H20N6O3/c1-3-22-13-6-12(4-5-14(13)25-8-15(22)23)20-16(24)19-11(2)7-21-10-17-9-18-21/h4-6,9-11H,3,7-8H2,1-2H3,(H2,19,20,24)/t11-/m0/s1.
What are the key properties of 1-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea?
1-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea has a molecular weight of 344.38 g/mol, XLogP of 1.23, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea is sourced from PubChem (CID 97455447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).