2-(3-fluorophenyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1,3-benzoxazole-5-carboxamide

C18H14FN5O2 — CID 45176058

IUPAC2-(3-fluorophenyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1,3-benzoxazole-5-carboxamide
SMILESCC(NC(=O)c1ccc2oc(-c3cccc(F)c3)nc2c1)c1ncn[nH]1
InChIInChI=1S/C18H14FN5O2/c1-10(16-20-9-21-24-16)22-17(25)11-5-6-15-14(8-11)23-18(26-15)12-3-2-4-13(19)7-12/h2-10H,1H3,(H,22,25)(H,20,21,24)
InChIKeyZFYSVVHBBXSOSM-UHFFFAOYSA-N
MW351.34 g/mol
LogP3.24
Rot. Bonds4

About 2-(3-fluorophenyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1,3-benzoxazole-5-carboxamide

2-(3-fluorophenyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1,3-benzoxazole-5-carboxamide (PubChem CID 45176058) has the molecular formula C18H14FN5O2 and a molecular weight of 351.34 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1,3-benzoxazole-5-carboxamide.

Molecular Properties

Compound Name2-(3-fluorophenyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1,3-benzoxazole-5-carboxamide
PubChem CID45176058
Molecular FormulaC18H14FN5O2
Molecular Weight351.34 g/mol
Exact Mass351.11
IUPAC Name2-(3-fluorophenyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1,3-benzoxazole-5-carboxamide
SMILESCC(NC(=O)c1ccc2oc(-c3cccc(F)c3)nc2c1)c1ncn[nH]1
InChIInChI=1S/C18H14FN5O2/c1-10(16-20-9-21-24-16)22-17(25)11-5-6-15-14(8-11)23-18(26-15)12-3-2-4-13(19)7-12/h2-10H,1H3,(H,22,25)(H,20,21,24)
InChIKeyZFYSVVHBBXSOSM-UHFFFAOYSA-N
XLogP3.24
TPSA96.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.34
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-(3-fluorophenyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1,3-benzoxazole-5-carboxamide with MolForge

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Related Compounds

N-[(5-methyl-1H-imidazol-2-yl)methyl]-2-propan-2-yl-1,3-benzoxazole-5-carboxamide
CID 24791737
N-[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]-1H-1,2,4-triazole-3-carboxamide
CID 709591
N-[4-(5-isopropyl-1,3-benzoxazol-2-yl)phenyl]-1H-1,2,4-triazole-3-carboxamide
CID 709605
N-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]-1H-1,2,4-triazole-5-carboxamide
CID 834177
N-[2-(1-naphthalenyl)-1,3-benzoxazol-5-yl]-1H-1,2,4-triazole-5-carboxamide
CID 2211247
2-benzyl-N-[(1-methylimidazol-2-yl)methyl]-N-propan-2-yl-1,3-benzoxazole-5-carboxamide
CID 24790720
2-Benzyl-N-methyl-N-[(4-methyl-1H-imidazol-2-YL)methyl]-1,3-benzoxazole-5-carboxamide
CID 24791476
2-butyl-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-1,3-benzoxazole-5-carboxamide
CID 24794271
1-[2-[[5-(Anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzoxazol-5-yl]propan-1-one
CID 62705665
Ethyl 2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzoxazole-5-carboxylate
CID 62705666
N-[[4-ethyl-5-[[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]aniline
CID 62705840
1-[2-[[5-(Anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzoxazol-5-yl]-2-methylpropan-1-one
CID 62706013

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1,3-benzoxazole-5-carboxamide?
The IUPAC name of 2-(3-fluorophenyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1,3-benzoxazole-5-carboxamide (CID 45176058) is 2-(3-fluorophenyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1,3-benzoxazole-5-carboxamide.
What is the SMILES notation for 2-(3-fluorophenyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1,3-benzoxazole-5-carboxamide?
The canonical SMILES for 2-(3-fluorophenyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1,3-benzoxazole-5-carboxamide is CC(NC(=O)c1ccc2oc(-c3cccc(F)c3)nc2c1)c1ncn[nH]1.
What is the InChIKey of 2-(3-fluorophenyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1,3-benzoxazole-5-carboxamide?
The InChIKey is ZFYSVVHBBXSOSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN5O2/c1-10(16-20-9-21-24-16)22-17(25)11-5-6-15-14(8-11)23-18(26-15)12-3-2-4-13(19)7-12/h2-10H,1H3,(H,22,25)(H,20,21,24).
What are the key properties of 2-(3-fluorophenyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1,3-benzoxazole-5-carboxamide?
2-(3-fluorophenyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1,3-benzoxazole-5-carboxamide has a molecular weight of 351.34 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1,3-benzoxazole-5-carboxamide is sourced from PubChem (CID 45176058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).