2-[(2R,3S)-2-hydroxypentan-3-yl]-4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-one

C16H23N3O2 — CID 137411235

IUPAC2-[(2R,3S)-2-hydroxypentan-3-yl]-4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-one
SMILESCC[C@@H]([C@@H](C)O)n1ncn(-c2ccc(C(C)C)cc2)c1=O
InChIInChI=1S/C16H23N3O2/c1-5-15(12(4)20)19-16(21)18(10-17-19)14-8-6-13(7-9-14)11(2)3/h6-12,15,20H,5H2,1-4H3/t12-,15+/m1/s1
InChIKeyMTTVHMGKNYPENM-DOMZBBRYSA-N
MW289.38 g/mol
LogP2.49
Rot. Bonds5

About 2-[(2R,3S)-2-hydroxypentan-3-yl]-4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-one

2-[(2R,3S)-2-hydroxypentan-3-yl]-4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-one (PubChem CID 137411235) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 2-[(2R,3S)-2-hydroxypentan-3-yl]-4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[(2R,3S)-2-hydroxypentan-3-yl]-4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-one
PubChem CID137411235
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name2-[(2R,3S)-2-hydroxypentan-3-yl]-4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-one
SMILESCC[C@@H]([C@@H](C)O)n1ncn(-c2ccc(C(C)C)cc2)c1=O
InChIInChI=1S/C16H23N3O2/c1-5-15(12(4)20)19-16(21)18(10-17-19)14-8-6-13(7-9-14)11(2)3/h6-12,15,20H,5H2,1-4H3/t12-,15+/m1/s1
InChIKeyMTTVHMGKNYPENM-DOMZBBRYSA-N
XLogP2.49
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S)-2-hydroxypentan-3-yl]-4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-one?
The IUPAC name of 2-[(2R,3S)-2-hydroxypentan-3-yl]-4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-one (CID 137411235) is 2-[(2R,3S)-2-hydroxypentan-3-yl]-4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[(2R,3S)-2-hydroxypentan-3-yl]-4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-one?
The canonical SMILES for 2-[(2R,3S)-2-hydroxypentan-3-yl]-4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-one is CC[C@@H]([C@@H](C)O)n1ncn(-c2ccc(C(C)C)cc2)c1=O.
What is the InChIKey of 2-[(2R,3S)-2-hydroxypentan-3-yl]-4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-one?
The InChIKey is MTTVHMGKNYPENM-DOMZBBRYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-5-15(12(4)20)19-16(21)18(10-17-19)14-8-6-13(7-9-14)11(2)3/h6-12,15,20H,5H2,1-4H3/t12-,15+/m1/s1.
What are the key properties of 2-[(2R,3S)-2-hydroxypentan-3-yl]-4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-one?
2-[(2R,3S)-2-hydroxypentan-3-yl]-4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-one has a molecular weight of 289.38 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3S)-2-hydroxypentan-3-yl]-4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 137411235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).