(1S,2S)-1-amino-1-[5-methyl-2-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]propan-2-ol

C15H22N4O — CID 131912636

IUPAC(1S,2S)-1-amino-1-[5-methyl-2-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]propan-2-ol
SMILESCc1nc([C@H](N)[C@H](C)O)n(-c2ccc(C(C)C)cc2)n1
InChIInChI=1S/C15H22N4O/c1-9(2)12-5-7-13(8-6-12)19-15(14(16)10(3)20)17-11(4)18-19/h5-10,14,20H,16H2,1-4H3/t10-,14+/m0/s1
InChIKeyVOUCYTSZCPSLFS-IINYFYTJSA-N
MW274.37 g/mol
LogP2.08
Rot. Bonds4

About (1S,2S)-1-amino-1-[5-methyl-2-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]propan-2-ol

(1S,2S)-1-amino-1-[5-methyl-2-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]propan-2-ol (PubChem CID 131912636) has the molecular formula C15H22N4O and a molecular weight of 274.37 g/mol. Its IUPAC name is (1S,2S)-1-amino-1-[5-methyl-2-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]propan-2-ol.

Molecular Properties

Compound Name(1S,2S)-1-amino-1-[5-methyl-2-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]propan-2-ol
PubChem CID131912636
Molecular FormulaC15H22N4O
Molecular Weight274.37 g/mol
Exact Mass274.18
IUPAC Name(1S,2S)-1-amino-1-[5-methyl-2-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]propan-2-ol
SMILESCc1nc([C@H](N)[C@H](C)O)n(-c2ccc(C(C)C)cc2)n1
InChIInChI=1S/C15H22N4O/c1-9(2)12-5-7-13(8-6-12)19-15(14(16)10(3)20)17-11(4)18-19/h5-10,14,20H,16H2,1-4H3/t10-,14+/m0/s1
InChIKeyVOUCYTSZCPSLFS-IINYFYTJSA-N
XLogP2.08
TPSA76.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.37
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,2S)-1-amino-1-[5-methyl-2-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]propan-2-ol?
The IUPAC name of (1S,2S)-1-amino-1-[5-methyl-2-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]propan-2-ol (CID 131912636) is (1S,2S)-1-amino-1-[5-methyl-2-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]propan-2-ol.
What is the SMILES notation for (1S,2S)-1-amino-1-[5-methyl-2-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]propan-2-ol?
The canonical SMILES for (1S,2S)-1-amino-1-[5-methyl-2-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]propan-2-ol is Cc1nc([C@H](N)[C@H](C)O)n(-c2ccc(C(C)C)cc2)n1.
What is the InChIKey of (1S,2S)-1-amino-1-[5-methyl-2-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]propan-2-ol?
The InChIKey is VOUCYTSZCPSLFS-IINYFYTJSA-N. The full InChI is InChI=1S/C15H22N4O/c1-9(2)12-5-7-13(8-6-12)19-15(14(16)10(3)20)17-11(4)18-19/h5-10,14,20H,16H2,1-4H3/t10-,14+/m0/s1.
What are the key properties of (1S,2S)-1-amino-1-[5-methyl-2-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]propan-2-ol?
(1S,2S)-1-amino-1-[5-methyl-2-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]propan-2-ol has a molecular weight of 274.37 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-1-amino-1-[5-methyl-2-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]propan-2-ol is sourced from PubChem (CID 131912636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).