5-phenyl-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]-1,2-oxazole-3-carboxamide

C14H13N5O2S — CID 70743832

IUPAC5-phenyl-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]-1,2-oxazole-3-carboxamide
SMILESO=C(NCCSc1cn[nH]n1)c1cc(-c2ccccc2)on1
InChIInChI=1S/C14H13N5O2S/c20-14(15-6-7-22-13-9-16-19-17-13)11-8-12(21-18-11)10-4-2-1-3-5-10/h1-5,8-9H,6-7H2,(H,15,20)(H,16,17,19)
InChIKeyLHZGVABBZNBSRP-UHFFFAOYSA-N
MW315.36 g/mol
LogP1.98
Rot. Bonds6

About 5-phenyl-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]-1,2-oxazole-3-carboxamide

5-phenyl-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]-1,2-oxazole-3-carboxamide (PubChem CID 70743832) has the molecular formula C14H13N5O2S and a molecular weight of 315.36 g/mol. Its IUPAC name is 5-phenyl-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name5-phenyl-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]-1,2-oxazole-3-carboxamide
PubChem CID70743832
Molecular FormulaC14H13N5O2S
Molecular Weight315.36 g/mol
Exact Mass315.08
IUPAC Name5-phenyl-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]-1,2-oxazole-3-carboxamide
SMILESO=C(NCCSc1cn[nH]n1)c1cc(-c2ccccc2)on1
InChIInChI=1S/C14H13N5O2S/c20-14(15-6-7-22-13-9-16-19-17-13)11-8-12(21-18-11)10-4-2-1-3-5-10/h1-5,8-9H,6-7H2,(H,15,20)(H,16,17,19)
InChIKeyLHZGVABBZNBSRP-UHFFFAOYSA-N
XLogP1.98
TPSA96.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.36
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2H-triazol-4-ylsulfanyl)ethyl]-1-benzothiophene-2-carboxamide
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N-[2-(dimethylamino)ethyl]-5-phenyl-1,2-oxazole-3-carboxamide
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N-[3-(chloroamino)propyl]-5-phenyl-1,2-oxazole-3-carboxamide
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5-phenyl-N-(3-phenylprop-2-ynyl)-1,2-oxazole-3-carboxamide
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N-[2-(4-hydroxyphenyl)ethyl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 24738150
5-phenyl-N-(2-pyridin-3-ylethyl)-1,2-oxazole-3-carboxamide
CID 24738148
5-phenyl-N-[3-[(4-phenylpyridine-2-carbonyl)amino]propyl]-1,2-oxazole-3-carboxamide
CID 118877021
5-phenyl-N-[3-(pyridine-3-carbonylamino)propyl]-1,2-oxazole-3-carboxamide
CID 118877101
N-(3-indazol-1-ylpropyl)-5-phenyl-1,2-oxazole-3-carboxamide
CID 121367715
ethane;5-phenyl-N-[2-(1,3,4-thiadiazol-2-yl)ethyl]-1,2-oxazole-3-carboxamide
CID 144922079
N-(2-hydroxypropyl)-5-phenyl-1,2-oxazole-3-carboxamide
CID 43418328
4-methyl-2-[2-[(5-phenyl-1,2-oxazole-3-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxylic acid
CID 72857542

Frequently Asked Questions

What is the IUPAC name of 5-phenyl-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]-1,2-oxazole-3-carboxamide?
The IUPAC name of 5-phenyl-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]-1,2-oxazole-3-carboxamide (CID 70743832) is 5-phenyl-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 5-phenyl-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for 5-phenyl-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]-1,2-oxazole-3-carboxamide is O=C(NCCSc1cn[nH]n1)c1cc(-c2ccccc2)on1.
What is the InChIKey of 5-phenyl-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]-1,2-oxazole-3-carboxamide?
The InChIKey is LHZGVABBZNBSRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O2S/c20-14(15-6-7-22-13-9-16-19-17-13)11-8-12(21-18-11)10-4-2-1-3-5-10/h1-5,8-9H,6-7H2,(H,15,20)(H,16,17,19).
What are the key properties of 5-phenyl-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]-1,2-oxazole-3-carboxamide?
5-phenyl-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]-1,2-oxazole-3-carboxamide has a molecular weight of 315.36 g/mol, XLogP of 1.98, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 70743832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).