(2R,3R)-2-methyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]oxane-3-carboxamide

C17H22N4O2 — CID 129401715

IUPAC(2R,3R)-2-methyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]oxane-3-carboxamide
SMILESC[C@H]1OCCC[C@H]1C(=O)NCc1ccc(Cn2cncn2)cc1
InChIInChI=1S/C17H22N4O2/c1-13-16(3-2-8-23-13)17(22)19-9-14-4-6-15(7-5-14)10-21-12-18-11-20-21/h4-7,11-13,16H,2-3,8-10H2,1H3,(H,19,22)/t13-,16-/m1/s1
InChIKeyULCRUTOSDPRDEA-CZUORRHYSA-N
MW314.39 g/mol
LogP1.76
Rot. Bonds5

About (2R,3R)-2-methyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]oxane-3-carboxamide

(2R,3R)-2-methyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]oxane-3-carboxamide (PubChem CID 129401715) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is (2R,3R)-2-methyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]oxane-3-carboxamide.

Molecular Properties

Compound Name(2R,3R)-2-methyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]oxane-3-carboxamide
PubChem CID129401715
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name(2R,3R)-2-methyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]oxane-3-carboxamide
SMILESC[C@H]1OCCC[C@H]1C(=O)NCc1ccc(Cn2cncn2)cc1
InChIInChI=1S/C17H22N4O2/c1-13-16(3-2-8-23-13)17(22)19-9-14-4-6-15(7-5-14)10-21-12-18-11-20-21/h4-7,11-13,16H,2-3,8-10H2,1H3,(H,19,22)/t13-,16-/m1/s1
InChIKeyULCRUTOSDPRDEA-CZUORRHYSA-N
XLogP1.76
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R,3R)-2-methyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]oxane-3-carboxamide with MolForge

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Related Compounds

1-[[(2S)-oxolan-2-yl]methyl]-3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]urea
CID 94148919
1-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]-3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]urea
CID 94179210
(2S,3S)-2-methyl-N-[(6-methyl-3-pyridinyl)methyl]oxane-3-carboxamide
CID 129349544
(2S,3R)-2-methyl-N-[(6-methyl-3-pyridinyl)methyl]oxane-3-carboxamide
CID 129349546
N-[(4-hydroxyphenyl)methyl]-2-methyloxolane-3-carboxamide
CID 113347521
2-(3-chlorophenyl)-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]cyclopropane-1-carboxamide
CID 49159046
N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pyrrolidine-3-carboxamide;dihydrochloride
CID 119838492
3-amino-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]cyclopentane-1-carboxamide;dihydrochloride
CID 119838440
N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide
CID 35251102
N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 42929631
N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]furan-3-carboxamide
CID 18132522
(4-methylpiperidin-1-yl)-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone
CID 24615697

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-methyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]oxane-3-carboxamide?
The IUPAC name of (2R,3R)-2-methyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]oxane-3-carboxamide (CID 129401715) is (2R,3R)-2-methyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]oxane-3-carboxamide.
What is the SMILES notation for (2R,3R)-2-methyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]oxane-3-carboxamide?
The canonical SMILES for (2R,3R)-2-methyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]oxane-3-carboxamide is C[C@H]1OCCC[C@H]1C(=O)NCc1ccc(Cn2cncn2)cc1.
What is the InChIKey of (2R,3R)-2-methyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]oxane-3-carboxamide?
The InChIKey is ULCRUTOSDPRDEA-CZUORRHYSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-13-16(3-2-8-23-13)17(22)19-9-14-4-6-15(7-5-14)10-21-12-18-11-20-21/h4-7,11-13,16H,2-3,8-10H2,1H3,(H,19,22)/t13-,16-/m1/s1.
What are the key properties of (2R,3R)-2-methyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]oxane-3-carboxamide?
(2R,3R)-2-methyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]oxane-3-carboxamide has a molecular weight of 314.39 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-methyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]oxane-3-carboxamide is sourced from PubChem (CID 129401715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).