N-[(4-fluoro-3-methoxyphenyl)methyl]-N-(oxan-4-yl)-1H-1,2,4-triazole-5-carboxamide

C16H19FN4O3 — CID 66670124

IUPACN-[(4-fluoro-3-methoxyphenyl)methyl]-N-(oxan-4-yl)-1H-1,2,4-triazole-5-carboxamide
SMILESCOc1cc(CN(C(=O)c2ncn[nH]2)C2CCOCC2)ccc1F
InChIInChI=1S/C16H19FN4O3/c1-23-14-8-11(2-3-13(14)17)9-21(12-4-6-24-7-5-12)16(22)15-18-10-19-20-15/h2-3,8,10,12H,4-7,9H2,1H3,(H,18,19,20)
InChIKeyVRYUFWPMVQQSFX-UHFFFAOYSA-N
MW334.35 g/mol
LogP1.77
Rot. Bonds5

About N-[(4-fluoro-3-methoxyphenyl)methyl]-N-(oxan-4-yl)-1H-1,2,4-triazole-5-carboxamide

N-[(4-fluoro-3-methoxyphenyl)methyl]-N-(oxan-4-yl)-1H-1,2,4-triazole-5-carboxamide (PubChem CID 66670124) has the molecular formula C16H19FN4O3 and a molecular weight of 334.35 g/mol. Its IUPAC name is N-[(4-fluoro-3-methoxyphenyl)methyl]-N-(oxan-4-yl)-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound NameN-[(4-fluoro-3-methoxyphenyl)methyl]-N-(oxan-4-yl)-1H-1,2,4-triazole-5-carboxamide
PubChem CID66670124
Molecular FormulaC16H19FN4O3
Molecular Weight334.35 g/mol
Exact Mass334.14
IUPAC NameN-[(4-fluoro-3-methoxyphenyl)methyl]-N-(oxan-4-yl)-1H-1,2,4-triazole-5-carboxamide
SMILESCOc1cc(CN(C(=O)c2ncn[nH]2)C2CCOCC2)ccc1F
InChIInChI=1S/C16H19FN4O3/c1-23-14-8-11(2-3-13(14)17)9-21(12-4-6-24-7-5-12)16(22)15-18-10-19-20-15/h2-3,8,10,12H,4-7,9H2,1H3,(H,18,19,20)
InChIKeyVRYUFWPMVQQSFX-UHFFFAOYSA-N
XLogP1.77
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluoro-3-methoxyphenyl)methyl]-N-(oxan-4-yl)-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of N-[(4-fluoro-3-methoxyphenyl)methyl]-N-(oxan-4-yl)-1H-1,2,4-triazole-5-carboxamide (CID 66670124) is N-[(4-fluoro-3-methoxyphenyl)methyl]-N-(oxan-4-yl)-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for N-[(4-fluoro-3-methoxyphenyl)methyl]-N-(oxan-4-yl)-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for N-[(4-fluoro-3-methoxyphenyl)methyl]-N-(oxan-4-yl)-1H-1,2,4-triazole-5-carboxamide is COc1cc(CN(C(=O)c2ncn[nH]2)C2CCOCC2)ccc1F.
What is the InChIKey of N-[(4-fluoro-3-methoxyphenyl)methyl]-N-(oxan-4-yl)-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is VRYUFWPMVQQSFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN4O3/c1-23-14-8-11(2-3-13(14)17)9-21(12-4-6-24-7-5-12)16(22)15-18-10-19-20-15/h2-3,8,10,12H,4-7,9H2,1H3,(H,18,19,20).
What are the key properties of N-[(4-fluoro-3-methoxyphenyl)methyl]-N-(oxan-4-yl)-1H-1,2,4-triazole-5-carboxamide?
N-[(4-fluoro-3-methoxyphenyl)methyl]-N-(oxan-4-yl)-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 334.35 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluoro-3-methoxyphenyl)methyl]-N-(oxan-4-yl)-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 66670124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).