(1S)-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylamino]-2,3-dihydro-1H-inden-4-ol

C16H22N4O — CID 164638376

IUPAC(1S)-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylamino]-2,3-dihydro-1H-inden-4-ol
SMILESCC(C)Cn1ncnc1CN[C@H]1CCc2c(O)cccc21
InChIInChI=1S/C16H22N4O/c1-11(2)9-20-16(18-10-19-20)8-17-14-7-6-13-12(14)4-3-5-15(13)21/h3-5,10-11,14,17,21H,6-9H2,1-2H3/t14-/m0/s1
InChIKeyRTXXYURFUDPAQM-AWEZNQCLSA-N
MW286.38 g/mol
LogP2.42
Rot. Bonds5

About (1S)-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylamino]-2,3-dihydro-1H-inden-4-ol

(1S)-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylamino]-2,3-dihydro-1H-inden-4-ol (PubChem CID 164638376) has the molecular formula C16H22N4O and a molecular weight of 286.38 g/mol. Its IUPAC name is (1S)-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylamino]-2,3-dihydro-1H-inden-4-ol.

Molecular Properties

Compound Name(1S)-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylamino]-2,3-dihydro-1H-inden-4-ol
PubChem CID164638376
Molecular FormulaC16H22N4O
Molecular Weight286.38 g/mol
Exact Mass286.18
IUPAC Name(1S)-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylamino]-2,3-dihydro-1H-inden-4-ol
SMILESCC(C)Cn1ncnc1CN[C@H]1CCc2c(O)cccc21
InChIInChI=1S/C16H22N4O/c1-11(2)9-20-16(18-10-19-20)8-17-14-7-6-13-12(14)4-3-5-15(13)21/h3-5,10-11,14,17,21H,6-9H2,1-2H3/t14-/m0/s1
InChIKeyRTXXYURFUDPAQM-AWEZNQCLSA-N
XLogP2.42
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylamino]-2,3-dihydro-1H-inden-4-ol?
The IUPAC name of (1S)-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylamino]-2,3-dihydro-1H-inden-4-ol (CID 164638376) is (1S)-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylamino]-2,3-dihydro-1H-inden-4-ol.
What is the SMILES notation for (1S)-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylamino]-2,3-dihydro-1H-inden-4-ol?
The canonical SMILES for (1S)-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylamino]-2,3-dihydro-1H-inden-4-ol is CC(C)Cn1ncnc1CN[C@H]1CCc2c(O)cccc21.
What is the InChIKey of (1S)-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylamino]-2,3-dihydro-1H-inden-4-ol?
The InChIKey is RTXXYURFUDPAQM-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H22N4O/c1-11(2)9-20-16(18-10-19-20)8-17-14-7-6-13-12(14)4-3-5-15(13)21/h3-5,10-11,14,17,21H,6-9H2,1-2H3/t14-/m0/s1.
What are the key properties of (1S)-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylamino]-2,3-dihydro-1H-inden-4-ol?
(1S)-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylamino]-2,3-dihydro-1H-inden-4-ol has a molecular weight of 286.38 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylamino]-2,3-dihydro-1H-inden-4-ol is sourced from PubChem (CID 164638376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).