3-(2-chlorophenyl)-N-[3-(1,2,4-triazol-4-yl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide

C18H14ClN5O2 — CID 46963224

IUPAC3-(2-chlorophenyl)-N-[3-(1,2,4-triazol-4-yl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESO=C(Nc1cccc(-n2cnnc2)c1)C1CC(c2ccccc2Cl)=NO1
InChIInChI=1S/C18H14ClN5O2/c19-15-7-2-1-6-14(15)16-9-17(26-23-16)18(25)22-12-4-3-5-13(8-12)24-10-20-21-11-24/h1-8,10-11,17H,9H2,(H,22,25)
InChIKeyAMTSNOYNUNTDJP-UHFFFAOYSA-N
MW367.80 g/mol
LogP3.05
Rot. Bonds4

About 3-(2-chlorophenyl)-N-[3-(1,2,4-triazol-4-yl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide

3-(2-chlorophenyl)-N-[3-(1,2,4-triazol-4-yl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 46963224) has the molecular formula C18H14ClN5O2 and a molecular weight of 367.80 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-N-[3-(1,2,4-triazol-4-yl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name3-(2-chlorophenyl)-N-[3-(1,2,4-triazol-4-yl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID46963224
Molecular FormulaC18H14ClN5O2
Molecular Weight367.80 g/mol
Exact Mass367.08
IUPAC Name3-(2-chlorophenyl)-N-[3-(1,2,4-triazol-4-yl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESO=C(Nc1cccc(-n2cnnc2)c1)C1CC(c2ccccc2Cl)=NO1
InChIInChI=1S/C18H14ClN5O2/c19-15-7-2-1-6-14(15)16-9-17(26-23-16)18(25)22-12-4-3-5-13(8-12)24-10-20-21-11-24/h1-8,10-11,17H,9H2,(H,22,25)
InChIKeyAMTSNOYNUNTDJP-UHFFFAOYSA-N
XLogP3.05
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.80
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(5S)-3-(2-chlorophenyl)-N-[3-(1,2,4-triazol-4-yl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 51495750
(5R)-3-(2-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 7641643
N-(3-chlorophenyl)-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19493687
N-[3-(2-oxopyrrolidin-1-yl)phenyl]-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 46493049
N-(3-chloro-4-fluorophenyl)-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19493636
(5R)-N-[(2R)-butan-2-yl]-3-(2-chlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 7260010
(5S)-N-[(2S)-butan-2-yl]-3-(2-chlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 7260009
[(5S)-3-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(4-phenylpiperazin-1-yl)methanone
CID 1302265
4-amino-N-[3-(1,2,4-triazol-4-yl)phenyl]oxolane-3-carboxamide
CID 66240428
N-(3-chloro-4-methylphenyl)-3-(1-ethyl-3-methylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19495879
3-(2-methoxyphenyl)-N-pyridin-4-yl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19493623
(5R)-3-(3,4-dichlorophenyl)-N-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 7085447

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-N-[3-(1,2,4-triazol-4-yl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of 3-(2-chlorophenyl)-N-[3-(1,2,4-triazol-4-yl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 46963224) is 3-(2-chlorophenyl)-N-[3-(1,2,4-triazol-4-yl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for 3-(2-chlorophenyl)-N-[3-(1,2,4-triazol-4-yl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for 3-(2-chlorophenyl)-N-[3-(1,2,4-triazol-4-yl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide is O=C(Nc1cccc(-n2cnnc2)c1)C1CC(c2ccccc2Cl)=NO1.
What is the InChIKey of 3-(2-chlorophenyl)-N-[3-(1,2,4-triazol-4-yl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is AMTSNOYNUNTDJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN5O2/c19-15-7-2-1-6-14(15)16-9-17(26-23-16)18(25)22-12-4-3-5-13(8-12)24-10-20-21-11-24/h1-8,10-11,17H,9H2,(H,22,25).
What are the key properties of 3-(2-chlorophenyl)-N-[3-(1,2,4-triazol-4-yl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
3-(2-chlorophenyl)-N-[3-(1,2,4-triazol-4-yl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 367.80 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-N-[3-(1,2,4-triazol-4-yl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 46963224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).