N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

C17H16FN5O2 — CID 17023709

IUPACN-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESO=C(Nc1ncn(Cc2ccc(F)cc2)n1)c1noc2c1CCCC2
InChIInChI=1S/C17H16FN5O2/c18-12-7-5-11(6-8-12)9-23-10-19-17(21-23)20-16(24)15-13-3-1-2-4-14(13)25-22-15/h5-8,10H,1-4,9H2,(H,20,21,24)
InChIKeyBLHCTKYDWYTIRT-UHFFFAOYSA-N
MW341.35 g/mol
LogP2.58
Rot. Bonds4

About N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (PubChem CID 17023709) has the molecular formula C17H16FN5O2 and a molecular weight of 341.35 g/mol. Its IUPAC name is N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
PubChem CID17023709
Molecular FormulaC17H16FN5O2
Molecular Weight341.35 g/mol
Exact Mass341.13
IUPAC NameN-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESO=C(Nc1ncn(Cc2ccc(F)cc2)n1)c1noc2c1CCCC2
InChIInChI=1S/C17H16FN5O2/c18-12-7-5-11(6-8-12)9-23-10-19-17(21-23)20-16(24)15-13-3-1-2-4-14(13)25-22-15/h5-8,10H,1-4,9H2,(H,20,21,24)
InChIKeyBLHCTKYDWYTIRT-UHFFFAOYSA-N
XLogP2.58
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.35
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)-1,2,4-triazol-1-yl]acetic acid
CID 138002058
N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 5093515
4-[(4-fluorophenoxy)methyl]-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19445428
4-[(2,3-dimethylphenoxy)methyl]-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19490571
2-(difluoromethyl)-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide
CID 19506896
4-[[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid
CID 19498685
N-(4-chlorophenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 17254493
4-[(4-fluorophenoxy)methyl]-5-methyl-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-1,2-oxazole-3-carboxamide
CID 19445433
5-tert-butyl-N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 19285245
N-[1-[(4-ethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 171140744
N-[(2R)-3-amino-2-[(4-fluorophenyl)methyl]-3-oxopropyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 95590862
3-(3,4-dichlorophenyl)-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1H-pyrazole-5-carboxamide
CID 19513682

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The IUPAC name of N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (CID 17023709) is N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.
What is the SMILES notation for N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The canonical SMILES for N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is O=C(Nc1ncn(Cc2ccc(F)cc2)n1)c1noc2c1CCCC2.
What is the InChIKey of N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The InChIKey is BLHCTKYDWYTIRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN5O2/c18-12-7-5-11(6-8-12)9-23-10-19-17(21-23)20-16(24)15-13-3-1-2-4-14(13)25-22-15/h5-8,10H,1-4,9H2,(H,20,21,24).
What are the key properties of N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide has a molecular weight of 341.35 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is sourced from PubChem (CID 17023709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).