(2R)-2-phenoxy-N-(1H-1,2,4-triazol-5-yl)butanamide

C12H14N4O2 — CID 894977

IUPAC(2R)-2-phenoxy-N-(1H-1,2,4-triazol-5-yl)butanamide
SMILESCC[C@@H](Oc1ccccc1)C(=O)Nc1ncn[nH]1
InChIInChI=1S/C12H14N4O2/c1-2-10(18-9-6-4-3-5-7-9)11(17)15-12-13-8-14-16-12/h3-8,10H,2H2,1H3,(H2,13,14,15,16,17)/t10-/m1/s1
InChIKeySQVZQJUUHCTTGC-SNVBAGLBSA-N
MW246.27 g/mol
LogP1.60
Rot. Bonds5

About (2R)-2-phenoxy-N-(1H-1,2,4-triazol-5-yl)butanamide

(2R)-2-phenoxy-N-(1H-1,2,4-triazol-5-yl)butanamide (PubChem CID 894977) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is (2R)-2-phenoxy-N-(1H-1,2,4-triazol-5-yl)butanamide.

Molecular Properties

Compound Name(2R)-2-phenoxy-N-(1H-1,2,4-triazol-5-yl)butanamide
PubChem CID894977
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC Name(2R)-2-phenoxy-N-(1H-1,2,4-triazol-5-yl)butanamide
SMILESCC[C@@H](Oc1ccccc1)C(=O)Nc1ncn[nH]1
InChIInChI=1S/C12H14N4O2/c1-2-10(18-9-6-4-3-5-7-9)11(17)15-12-13-8-14-16-12/h3-8,10H,2H2,1H3,(H2,13,14,15,16,17)/t10-/m1/s1
InChIKeySQVZQJUUHCTTGC-SNVBAGLBSA-N
XLogP1.60
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-phenoxy-N-pyrimidin-2-ylbutanamide
CID 873676
(2R)-N-(2,6-dichlorophenyl)-2-phenoxybutanamide
CID 7890128
2-phenoxy-N-(1,3,4-thiadiazol-2-yl)butanamide
CID 3155166
(2R)-2-phenoxy-N-[2-[[(2R)-2-phenoxybutanoyl]amino]ethyl]butanamide
CID 7308794
(2S)-2-phenoxy-N-[2-[[(2S)-2-phenoxybutanoyl]amino]ethyl]butanamide
CID 7308795
(2R)-2-phenoxy-N-[2-[[(2S)-2-phenoxybutanoyl]amino]ethyl]butanamide
CID 7308793
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(1H-1,2,4-triazol-5-yl)butanamide
CID 58676311
(2S)-2-phenoxy-N-[4-(2-phenoxyethoxy)phenyl]butanamide
CID 9296848
(2S)-2-phenoxy-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide
CID 27991426
(2R)-N-(4-iodophenyl)-2-phenoxybutanamide
CID 1369955
(2S)-N-(2-fluorophenyl)-2-phenoxybutanamide
CID 966418
(2R)-2-phenoxy-N-[4-[[(2S)-2-phenoxybutanoyl]amino]butyl]butanamide
CID 7449151

Frequently Asked Questions

What is the IUPAC name of (2R)-2-phenoxy-N-(1H-1,2,4-triazol-5-yl)butanamide?
The IUPAC name of (2R)-2-phenoxy-N-(1H-1,2,4-triazol-5-yl)butanamide (CID 894977) is (2R)-2-phenoxy-N-(1H-1,2,4-triazol-5-yl)butanamide.
What is the SMILES notation for (2R)-2-phenoxy-N-(1H-1,2,4-triazol-5-yl)butanamide?
The canonical SMILES for (2R)-2-phenoxy-N-(1H-1,2,4-triazol-5-yl)butanamide is CC[C@@H](Oc1ccccc1)C(=O)Nc1ncn[nH]1.
What is the InChIKey of (2R)-2-phenoxy-N-(1H-1,2,4-triazol-5-yl)butanamide?
The InChIKey is SQVZQJUUHCTTGC-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H14N4O2/c1-2-10(18-9-6-4-3-5-7-9)11(17)15-12-13-8-14-16-12/h3-8,10H,2H2,1H3,(H2,13,14,15,16,17)/t10-/m1/s1.
What are the key properties of (2R)-2-phenoxy-N-(1H-1,2,4-triazol-5-yl)butanamide?
(2R)-2-phenoxy-N-(1H-1,2,4-triazol-5-yl)butanamide has a molecular weight of 246.27 g/mol, XLogP of 1.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-phenoxy-N-(1H-1,2,4-triazol-5-yl)butanamide is sourced from PubChem (CID 894977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).