N-[[4-[[(1R)-1-phenylethyl]amino]oxan-4-yl]methyl]-2H-triazole-4-carboxamide

C17H23N5O2 — CID 96539972

IUPACN-[[4-[[(1R)-1-phenylethyl]amino]oxan-4-yl]methyl]-2H-triazole-4-carboxamide
SMILESC[C@@H](NC1(CNC(=O)c2cn[nH]n2)CCOCC1)c1ccccc1
InChIInChI=1S/C17H23N5O2/c1-13(14-5-3-2-4-6-14)20-17(7-9-24-10-8-17)12-18-16(23)15-11-19-22-21-15/h2-6,11,13,20H,7-10,12H2,1H3,(H,18,23)(H,19,21,22)/t13-/m1/s1
InChIKeyBGUUTIJKUBMYLV-CYBMUJFWSA-N
MW329.40 g/mol
LogP1.43
Rot. Bonds6

About N-[[4-[[(1R)-1-phenylethyl]amino]oxan-4-yl]methyl]-2H-triazole-4-carboxamide

N-[[4-[[(1R)-1-phenylethyl]amino]oxan-4-yl]methyl]-2H-triazole-4-carboxamide (PubChem CID 96539972) has the molecular formula C17H23N5O2 and a molecular weight of 329.40 g/mol. Its IUPAC name is N-[[4-[[(1R)-1-phenylethyl]amino]oxan-4-yl]methyl]-2H-triazole-4-carboxamide.

Molecular Properties

Compound NameN-[[4-[[(1R)-1-phenylethyl]amino]oxan-4-yl]methyl]-2H-triazole-4-carboxamide
PubChem CID96539972
Molecular FormulaC17H23N5O2
Molecular Weight329.40 g/mol
Exact Mass329.19
IUPAC NameN-[[4-[[(1R)-1-phenylethyl]amino]oxan-4-yl]methyl]-2H-triazole-4-carboxamide
SMILESC[C@@H](NC1(CNC(=O)c2cn[nH]n2)CCOCC1)c1ccccc1
InChIInChI=1S/C17H23N5O2/c1-13(14-5-3-2-4-6-14)20-17(7-9-24-10-8-17)12-18-16(23)15-11-19-22-21-15/h2-6,11,13,20H,7-10,12H2,1H3,(H,18,23)(H,19,21,22)/t13-/m1/s1
InChIKeyBGUUTIJKUBMYLV-CYBMUJFWSA-N
XLogP1.43
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[[(1R)-1-phenylethyl]amino]oxan-4-yl]methyl]-2H-triazole-4-carboxamide?
The IUPAC name of N-[[4-[[(1R)-1-phenylethyl]amino]oxan-4-yl]methyl]-2H-triazole-4-carboxamide (CID 96539972) is N-[[4-[[(1R)-1-phenylethyl]amino]oxan-4-yl]methyl]-2H-triazole-4-carboxamide.
What is the SMILES notation for N-[[4-[[(1R)-1-phenylethyl]amino]oxan-4-yl]methyl]-2H-triazole-4-carboxamide?
The canonical SMILES for N-[[4-[[(1R)-1-phenylethyl]amino]oxan-4-yl]methyl]-2H-triazole-4-carboxamide is C[C@@H](NC1(CNC(=O)c2cn[nH]n2)CCOCC1)c1ccccc1.
What is the InChIKey of N-[[4-[[(1R)-1-phenylethyl]amino]oxan-4-yl]methyl]-2H-triazole-4-carboxamide?
The InChIKey is BGUUTIJKUBMYLV-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H23N5O2/c1-13(14-5-3-2-4-6-14)20-17(7-9-24-10-8-17)12-18-16(23)15-11-19-22-21-15/h2-6,11,13,20H,7-10,12H2,1H3,(H,18,23)(H,19,21,22)/t13-/m1/s1.
What are the key properties of N-[[4-[[(1R)-1-phenylethyl]amino]oxan-4-yl]methyl]-2H-triazole-4-carboxamide?
N-[[4-[[(1R)-1-phenylethyl]amino]oxan-4-yl]methyl]-2H-triazole-4-carboxamide has a molecular weight of 329.40 g/mol, XLogP of 1.43, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[(1R)-1-phenylethyl]amino]oxan-4-yl]methyl]-2H-triazole-4-carboxamide is sourced from PubChem (CID 96539972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).