1-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-3-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]urea

C16H19N7O2S — CID 118762019

IUPAC1-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-3-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]urea
SMILESCCc1noc(-c2cccc(NC(=O)NCCSc3nncn3C)c2)n1
InChIInChI=1S/C16H19N7O2S/c1-3-13-20-14(25-22-13)11-5-4-6-12(9-11)19-15(24)17-7-8-26-16-21-18-10-23(16)2/h4-6,9-10H,3,7-8H2,1-2H3,(H2,17,19,24)
InChIKeyRYRHLYGKALEVPN-UHFFFAOYSA-N
MW373.44 g/mol
LogP2.34
Rot. Bonds7

About 1-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-3-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]urea

1-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-3-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]urea (PubChem CID 118762019) has the molecular formula C16H19N7O2S and a molecular weight of 373.44 g/mol. Its IUPAC name is 1-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-3-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]urea.

Molecular Properties

Compound Name1-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-3-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]urea
PubChem CID118762019
Molecular FormulaC16H19N7O2S
Molecular Weight373.44 g/mol
Exact Mass373.13
IUPAC Name1-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-3-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]urea
SMILESCCc1noc(-c2cccc(NC(=O)NCCSc3nncn3C)c2)n1
InChIInChI=1S/C16H19N7O2S/c1-3-13-20-14(25-22-13)11-5-4-6-12(9-11)19-15(24)17-7-8-26-16-21-18-10-23(16)2/h4-6,9-10H,3,7-8H2,1-2H3,(H2,17,19,24)
InChIKeyRYRHLYGKALEVPN-UHFFFAOYSA-N
XLogP2.34
TPSA110.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.44
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-2-methylbenzamide
CID 46266995
N-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]furan-2-carboxamide
CID 46267007
N-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]thiophene-2-carboxamide
CID 46267006
1-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-3-[(3R,4R)-4-pyrrolidin-1-yloxolan-3-yl]urea
CID 118793961
5-methyl-N-[4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethylcarbamoyl]-1,3-oxazol-2-yl]-1,2-oxazole-3-carboxamide
CID 71788516
N-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-4-(furan-2-ylmethyl)piperazine-1-carboxamide
CID 72872766
5-(4-chlorophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 46604428
2-(furan-2-carbonylamino)-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3-oxazole-4-carboxamide
CID 90515091
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[3-(1-methylimidazol-2-yl)phenyl]urea
CID 71992331
1-(6,7-dimethyl-3H-benzimidazol-5-yl)-3-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]urea
CID 118776868
1-[3-[5-(5-bromo-3-pyridinyl)-1,2,4-oxadiazol-3-yl]phenyl]-3-propylurea
CID 53005891
2-[[3-(3-ethyl-1,2,4-oxadiazol-5-yl)anilino]methylidene]propanedinitrile
CID 168542942

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-3-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]urea?
The IUPAC name of 1-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-3-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]urea (CID 118762019) is 1-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-3-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]urea.
What is the SMILES notation for 1-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-3-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]urea?
The canonical SMILES for 1-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-3-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]urea is CCc1noc(-c2cccc(NC(=O)NCCSc3nncn3C)c2)n1.
What is the InChIKey of 1-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-3-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]urea?
The InChIKey is RYRHLYGKALEVPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N7O2S/c1-3-13-20-14(25-22-13)11-5-4-6-12(9-11)19-15(24)17-7-8-26-16-21-18-10-23(16)2/h4-6,9-10H,3,7-8H2,1-2H3,(H2,17,19,24).
What are the key properties of 1-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-3-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]urea?
1-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-3-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]urea has a molecular weight of 373.44 g/mol, XLogP of 2.34, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-3-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]urea is sourced from PubChem (CID 118762019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).