1-[(2R)-2-hydroxy-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]-1,2,4-triazole-3-carbonitrile

C16H18N4O2 — CID 97243294

IUPAC1-[(2R)-2-hydroxy-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]-1,2,4-triazole-3-carbonitrile
SMILESN#Cc1ncn(C[C@@H](O)CO[C@H]2CCCc3ccccc32)n1
InChIInChI=1S/C16H18N4O2/c17-8-16-18-11-20(19-16)9-13(21)10-22-15-7-3-5-12-4-1-2-6-14(12)15/h1-2,4,6,11,13,15,21H,3,5,7,9-10H2/t13-,15+/m1/s1
InChIKeyXIBUBIVPDLNXBX-HIFRSBDPSA-N
MW298.35 g/mol
LogP1.60
Rot. Bonds5

About 1-[(2R)-2-hydroxy-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]-1,2,4-triazole-3-carbonitrile

1-[(2R)-2-hydroxy-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]-1,2,4-triazole-3-carbonitrile (PubChem CID 97243294) has the molecular formula C16H18N4O2 and a molecular weight of 298.35 g/mol. Its IUPAC name is 1-[(2R)-2-hydroxy-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound Name1-[(2R)-2-hydroxy-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]-1,2,4-triazole-3-carbonitrile
PubChem CID97243294
Molecular FormulaC16H18N4O2
Molecular Weight298.35 g/mol
Exact Mass298.14
IUPAC Name1-[(2R)-2-hydroxy-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]-1,2,4-triazole-3-carbonitrile
SMILESN#Cc1ncn(C[C@@H](O)CO[C@H]2CCCc3ccccc32)n1
InChIInChI=1S/C16H18N4O2/c17-8-16-18-11-20(19-16)9-13(21)10-22-15-7-3-5-12-4-1-2-6-14(12)15/h1-2,4,6,11,13,15,21H,3,5,7,9-10H2/t13-,15+/m1/s1
InChIKeyXIBUBIVPDLNXBX-HIFRSBDPSA-N
XLogP1.60
TPSA83.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-1-(3,5-dimethyl-1,2,4-triazol-1-yl)-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propan-2-ol
CID 97157254
1-(2-methylimidazol-1-yl)-3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propan-2-ol
CID 75432626
(2S)-1-(4-methylpiperazin-1-yl)-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propan-2-ol
CID 2121484
(2S)-1-(4-pyrrol-1-ylpyrazol-1-yl)-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propan-2-ol
CID 99696620
1-(4-propan-2-ylpiperazin-1-yl)-3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propan-2-ol
CID 110887836
2-[2-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propyl]sulfanylpyridine-4-carbonitrile
CID 110897936
(2S)-1-(2-pyridin-4-ylimidazol-1-yl)-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propan-2-ol
CID 99774818
3-[ethyl-[2-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propyl]amino]propanenitrile
CID 111753763
3-[ethyl-[2-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propyl]amino]-2-methylpropanenitrile
CID 110913031
7-[(2S)-2-hydroxy-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]-1,3-dimethylpurine-2,6-dione
CID 25371742
(2S)-1-[4-(2-methoxyethyl)piperazin-1-yl]-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propan-2-ol
CID 95348112
3-[(2R)-2-hydroxy-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 26012304

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-hydroxy-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]-1,2,4-triazole-3-carbonitrile?
The IUPAC name of 1-[(2R)-2-hydroxy-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]-1,2,4-triazole-3-carbonitrile (CID 97243294) is 1-[(2R)-2-hydroxy-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 1-[(2R)-2-hydroxy-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 1-[(2R)-2-hydroxy-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]-1,2,4-triazole-3-carbonitrile is N#Cc1ncn(C[C@@H](O)CO[C@H]2CCCc3ccccc32)n1.
What is the InChIKey of 1-[(2R)-2-hydroxy-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]-1,2,4-triazole-3-carbonitrile?
The InChIKey is XIBUBIVPDLNXBX-HIFRSBDPSA-N. The full InChI is InChI=1S/C16H18N4O2/c17-8-16-18-11-20(19-16)9-13(21)10-22-15-7-3-5-12-4-1-2-6-14(12)15/h1-2,4,6,11,13,15,21H,3,5,7,9-10H2/t13-,15+/m1/s1.
What are the key properties of 1-[(2R)-2-hydroxy-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]-1,2,4-triazole-3-carbonitrile?
1-[(2R)-2-hydroxy-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]-1,2,4-triazole-3-carbonitrile has a molecular weight of 298.35 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-hydroxy-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 97243294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).