(2S)-N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-2-hydroxypropanamide

C12H20N4O3 — CID 91769979

IUPAC(2S)-N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-2-hydroxypropanamide
SMILESCCn1c(CO)nnc1C1CC(NC(=O)[C@H](C)O)C1
InChIInChI=1S/C12H20N4O3/c1-3-16-10(6-17)14-15-11(16)8-4-9(5-8)13-12(19)7(2)18/h7-9,17-18H,3-6H2,1-2H3,(H,13,19)/t7-,8?,9?/m0/s1
InChIKeyZXLDMRQAPKGDAA-UEJVZZJDSA-N
MW268.32 g/mol
LogP-0.47
Rot. Bonds5

About (2S)-N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-2-hydroxypropanamide

(2S)-N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-2-hydroxypropanamide (PubChem CID 91769979) has the molecular formula C12H20N4O3 and a molecular weight of 268.32 g/mol. Its IUPAC name is (2S)-N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-2-hydroxypropanamide.

Molecular Properties

Compound Name(2S)-N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-2-hydroxypropanamide
PubChem CID91769979
Molecular FormulaC12H20N4O3
Molecular Weight268.32 g/mol
Exact Mass268.15
IUPAC Name(2S)-N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-2-hydroxypropanamide
SMILESCCn1c(CO)nnc1C1CC(NC(=O)[C@H](C)O)C1
InChIInChI=1S/C12H20N4O3/c1-3-16-10(6-17)14-15-11(16)8-4-9(5-8)13-12(19)7(2)18/h7-9,17-18H,3-6H2,1-2H3,(H,13,19)/t7-,8?,9?/m0/s1
InChIKeyZXLDMRQAPKGDAA-UEJVZZJDSA-N
XLogP-0.47
TPSA100.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 5-0.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-2-hydroxypropanamide?
The IUPAC name of (2S)-N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-2-hydroxypropanamide (CID 91769979) is (2S)-N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-2-hydroxypropanamide.
What is the SMILES notation for (2S)-N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-2-hydroxypropanamide?
The canonical SMILES for (2S)-N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-2-hydroxypropanamide is CCn1c(CO)nnc1C1CC(NC(=O)[C@H](C)O)C1.
What is the InChIKey of (2S)-N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-2-hydroxypropanamide?
The InChIKey is ZXLDMRQAPKGDAA-UEJVZZJDSA-N. The full InChI is InChI=1S/C12H20N4O3/c1-3-16-10(6-17)14-15-11(16)8-4-9(5-8)13-12(19)7(2)18/h7-9,17-18H,3-6H2,1-2H3,(H,13,19)/t7-,8?,9?/m0/s1.
What are the key properties of (2S)-N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-2-hydroxypropanamide?
(2S)-N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-2-hydroxypropanamide has a molecular weight of 268.32 g/mol, XLogP of -0.47, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-2-hydroxypropanamide is sourced from PubChem (CID 91769979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).