(2S)-N-[4-(hydroxymethyl)phenyl]-2-[4-[(2S)-3-methylbutan-2-yl]triazol-1-yl]propanamide

C17H24N4O2 — CID 122577489

IUPAC(2S)-N-[4-(hydroxymethyl)phenyl]-2-[4-[(2S)-3-methylbutan-2-yl]triazol-1-yl]propanamide
SMILESCC(C)[C@H](C)c1cn([C@@H](C)C(=O)Nc2ccc(CO)cc2)nn1
InChIInChI=1S/C17H24N4O2/c1-11(2)12(3)16-9-21(20-19-16)13(4)17(23)18-15-7-5-14(10-22)6-8-15/h5-9,11-13,22H,10H2,1-4H3,(H,18,23)/t12-,13-/m0/s1
InChIKeyZNJKGIIHHCCIBW-STQMWFEESA-N
MW316.41 g/mol
LogP2.73
Rot. Bonds6

About (2S)-N-[4-(hydroxymethyl)phenyl]-2-[4-[(2S)-3-methylbutan-2-yl]triazol-1-yl]propanamide

(2S)-N-[4-(hydroxymethyl)phenyl]-2-[4-[(2S)-3-methylbutan-2-yl]triazol-1-yl]propanamide (PubChem CID 122577489) has the molecular formula C17H24N4O2 and a molecular weight of 316.41 g/mol. Its IUPAC name is (2S)-N-[4-(hydroxymethyl)phenyl]-2-[4-[(2S)-3-methylbutan-2-yl]triazol-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-[4-(hydroxymethyl)phenyl]-2-[4-[(2S)-3-methylbutan-2-yl]triazol-1-yl]propanamide
PubChem CID122577489
Molecular FormulaC17H24N4O2
Molecular Weight316.41 g/mol
Exact Mass316.19
IUPAC Name(2S)-N-[4-(hydroxymethyl)phenyl]-2-[4-[(2S)-3-methylbutan-2-yl]triazol-1-yl]propanamide
SMILESCC(C)[C@H](C)c1cn([C@@H](C)C(=O)Nc2ccc(CO)cc2)nn1
InChIInChI=1S/C17H24N4O2/c1-11(2)12(3)16-9-21(20-19-16)13(4)17(23)18-15-7-5-14(10-22)6-8-15/h5-9,11-13,22H,10H2,1-4H3,(H,18,23)/t12-,13-/m0/s1
InChIKeyZNJKGIIHHCCIBW-STQMWFEESA-N
XLogP2.73
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]-2-methyl-3-[[4-(3-methylbutan-2-yl)triazol-1-yl]-sulfanylmethyl]hexanamide
CID 123582866
(2S)-N-[4-(hydroxymethyl)phenyl]-2-[3-[(2S)-3-methylbutan-2-yl]-1,2-oxazol-5-yl]propanamide
CID 122577401
prop-2-enyl N-[1-[1-[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]triazol-4-yl]-2-methylpropyl]carbamate
CID 146608798
(2S)-2-amino-N-[4-(hydroxymethyl)phenyl]propanamide
CID 103691721
N-(3-chloro-4-methylphenyl)-2-[4-(hydroxymethyl)triazol-1-yl]propanamide
CID 82202046
2-[4-[(1S)-1-hydroxyethyl]triazol-1-yl]-N-methylpropanamide
CID 130567345
N-[(1S)-1-[1-[5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]triazol-4-yl]-2-methylpropyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
CID 118167416
(2S)-2-(4-tert-butyltriazol-1-yl)-5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]pentanamide
CID 122577512
(2R)-2-[4-(phenoxymethyl)triazol-1-yl]-N-phenylpropanamide
CID 124938277
(2R,5S)-N-[4-(hydroxymethyl)phenyl]-2,5,6-trimethyl-4-oxoheptanamide
CID 157369639
(2S)-2-amino-N-[4-(hydroxymethyl)phenyl]propanamide;methanol;molecular hydrogen
CID 142530006
2-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]-3-methylpentanamide
CID 64792800

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-(hydroxymethyl)phenyl]-2-[4-[(2S)-3-methylbutan-2-yl]triazol-1-yl]propanamide?
The IUPAC name of (2S)-N-[4-(hydroxymethyl)phenyl]-2-[4-[(2S)-3-methylbutan-2-yl]triazol-1-yl]propanamide (CID 122577489) is (2S)-N-[4-(hydroxymethyl)phenyl]-2-[4-[(2S)-3-methylbutan-2-yl]triazol-1-yl]propanamide.
What is the SMILES notation for (2S)-N-[4-(hydroxymethyl)phenyl]-2-[4-[(2S)-3-methylbutan-2-yl]triazol-1-yl]propanamide?
The canonical SMILES for (2S)-N-[4-(hydroxymethyl)phenyl]-2-[4-[(2S)-3-methylbutan-2-yl]triazol-1-yl]propanamide is CC(C)[C@H](C)c1cn([C@@H](C)C(=O)Nc2ccc(CO)cc2)nn1.
What is the InChIKey of (2S)-N-[4-(hydroxymethyl)phenyl]-2-[4-[(2S)-3-methylbutan-2-yl]triazol-1-yl]propanamide?
The InChIKey is ZNJKGIIHHCCIBW-STQMWFEESA-N. The full InChI is InChI=1S/C17H24N4O2/c1-11(2)12(3)16-9-21(20-19-16)13(4)17(23)18-15-7-5-14(10-22)6-8-15/h5-9,11-13,22H,10H2,1-4H3,(H,18,23)/t12-,13-/m0/s1.
What are the key properties of (2S)-N-[4-(hydroxymethyl)phenyl]-2-[4-[(2S)-3-methylbutan-2-yl]triazol-1-yl]propanamide?
(2S)-N-[4-(hydroxymethyl)phenyl]-2-[4-[(2S)-3-methylbutan-2-yl]triazol-1-yl]propanamide has a molecular weight of 316.41 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-(hydroxymethyl)phenyl]-2-[4-[(2S)-3-methylbutan-2-yl]triazol-1-yl]propanamide is sourced from PubChem (CID 122577489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).