1-[[(5S)-3-ethyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]urea

C16H20N6O2 — CID 125172479

IUPAC1-[[(5S)-3-ethyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]urea
SMILESCCC1=NO[C@H](CNC(=O)Nc2ccc(-c3n[nH]c(C)n3)cc2)C1
InChIInChI=1S/C16H20N6O2/c1-3-12-8-14(24-22-12)9-17-16(23)19-13-6-4-11(5-7-13)15-18-10(2)20-21-15/h4-7,14H,3,8-9H2,1-2H3,(H2,17,19,23)(H,18,20,21)/t14-/m0/s1
InChIKeyQWKLNRNLMLIMEX-AWEZNQCLSA-N
MW328.38 g/mol
LogP2.46
Rot. Bonds5

About 1-[[(5S)-3-ethyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]urea

1-[[(5S)-3-ethyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]urea (PubChem CID 125172479) has the molecular formula C16H20N6O2 and a molecular weight of 328.38 g/mol. Its IUPAC name is 1-[[(5S)-3-ethyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]urea.

Molecular Properties

Compound Name1-[[(5S)-3-ethyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]urea
PubChem CID125172479
Molecular FormulaC16H20N6O2
Molecular Weight328.38 g/mol
Exact Mass328.16
IUPAC Name1-[[(5S)-3-ethyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]urea
SMILESCCC1=NO[C@H](CNC(=O)Nc2ccc(-c3n[nH]c(C)n3)cc2)C1
InChIInChI=1S/C16H20N6O2/c1-3-12-8-14(24-22-12)9-17-16(23)19-13-6-4-11(5-7-13)15-18-10(2)20-21-15/h4-7,14H,3,8-9H2,1-2H3,(H2,17,19,23)(H,18,20,21)/t14-/m0/s1
InChIKeyQWKLNRNLMLIMEX-AWEZNQCLSA-N
XLogP2.46
TPSA104.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.38
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[(5R)-3-ethyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 98324504
1-[[(5R)-3-ethyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(2-oxo-1,3-dihydroindol-5-yl)urea
CID 125158191
1-(4-fluorophenyl)-3-[[(5R)-3-methyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea
CID 95052140
N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-propan-2-yl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 131902519
2-(4-ethylpiperazin-1-yl)-N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]acetamide
CID 131930825
N-[[(5S)-3-ethyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 95131670
(2S,6S)-2,6-dimethyl-N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]morpholine-4-carboxamide
CID 95571020
1-[(4-benzylmorpholin-2-yl)methyl]-3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]urea
CID 56519340
(3R)-1-[2-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]carbamoylamino]ethyl]piperidine-3-carboxamide
CID 125166749
1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]urea
CID 72876865
cis-(1S,2R)-2-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 166288343
1-[[(5R)-3-ethyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(6-methoxy-1,3-benzodioxol-5-yl)urea
CID 97454506

Frequently Asked Questions

What is the IUPAC name of 1-[[(5S)-3-ethyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]urea?
The IUPAC name of 1-[[(5S)-3-ethyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]urea (CID 125172479) is 1-[[(5S)-3-ethyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]urea.
What is the SMILES notation for 1-[[(5S)-3-ethyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]urea?
The canonical SMILES for 1-[[(5S)-3-ethyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]urea is CCC1=NO[C@H](CNC(=O)Nc2ccc(-c3n[nH]c(C)n3)cc2)C1.
What is the InChIKey of 1-[[(5S)-3-ethyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]urea?
The InChIKey is QWKLNRNLMLIMEX-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H20N6O2/c1-3-12-8-14(24-22-12)9-17-16(23)19-13-6-4-11(5-7-13)15-18-10(2)20-21-15/h4-7,14H,3,8-9H2,1-2H3,(H2,17,19,23)(H,18,20,21)/t14-/m0/s1.
What are the key properties of 1-[[(5S)-3-ethyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]urea?
1-[[(5S)-3-ethyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]urea has a molecular weight of 328.38 g/mol, XLogP of 2.46, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(5S)-3-ethyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]urea is sourced from PubChem (CID 125172479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).