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

C19H15ClFN5O2 — CID 19493466

IUPACN-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESO=C(Nc1ncn(Cc2ccccc2Cl)n1)C1CC(c2ccc(F)cc2)=NO1
InChIInChI=1S/C19H15ClFN5O2/c20-15-4-2-1-3-13(15)10-26-11-22-19(24-26)23-18(27)17-9-16(25-28-17)12-5-7-14(21)8-6-12/h1-8,11,17H,9-10H2,(H,23,24,27)
InChIKeyYQEAGGGRYIQTER-UHFFFAOYSA-N
MW399.81 g/mol
LogP3.25
Rot. Bonds5

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

N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 19493466) has the molecular formula C19H15ClFN5O2 and a molecular weight of 399.81 g/mol. Its IUPAC name is N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID19493466
Molecular FormulaC19H15ClFN5O2
Molecular Weight399.81 g/mol
Exact Mass399.09
IUPAC NameN-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESO=C(Nc1ncn(Cc2ccccc2Cl)n1)C1CC(c2ccc(F)cc2)=NO1
InChIInChI=1S/C19H15ClFN5O2/c20-15-4-2-1-3-13(15)10-26-11-22-19(24-26)23-18(27)17-9-16(25-28-17)12-5-7-14(21)8-6-12/h1-8,11,17H,9-10H2,(H,23,24,27)
InChIKeyYQEAGGGRYIQTER-UHFFFAOYSA-N
XLogP3.25
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.81
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-fluorophenyl)-N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19493461
3-(4-fluorophenyl)-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19493445
(5R)-N-(1-benzyl-1,2,4-triazol-3-yl)-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 51853826
(5R)-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 29089401
N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19493444
3-(2-methoxyphenyl)-N-[1-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19493757
3-(3-bromophenyl)-N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19495661
N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19493756
N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(3-bromophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19495592
3-(4-fluorophenyl)-N-pyridin-2-yl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19491778
(5R)-3-(4-fluorophenyl)-N-(4-phenylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 29095185
3-(4-fluorophenyl)-N-(2-methylsulfanylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 17095752

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 19493466) is N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is O=C(Nc1ncn(Cc2ccccc2Cl)n1)C1CC(c2ccc(F)cc2)=NO1.
What is the InChIKey of N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is YQEAGGGRYIQTER-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClFN5O2/c20-15-4-2-1-3-13(15)10-26-11-22-19(24-26)23-18(27)17-9-16(25-28-17)12-5-7-14(21)8-6-12/h1-8,11,17H,9-10H2,(H,23,24,27).
What are the key properties of N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 399.81 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 19493466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).