(2R)-2-[[5-(3-cyanophenyl)-1,2,4-triazol-1-yl]methyl]pentanedinitrile

C15H12N6 — CID 96518232

IUPAC(2R)-2-[[5-(3-cyanophenyl)-1,2,4-triazol-1-yl]methyl]pentanedinitrile
SMILESN#CCC[C@@H](C#N)Cn1ncnc1-c1cccc(C#N)c1
InChIInChI=1S/C15H12N6/c16-6-2-4-13(9-18)10-21-15(19-11-20-21)14-5-1-3-12(7-14)8-17/h1,3,5,7,11,13H,2,4,10H2/t13-/m0/s1
InChIKeyDUBWAGISEOOYSD-ZDUSSCGKSA-N
MW276.30 g/mol
LogP2.26
Rot. Bonds5

About (2R)-2-[[5-(3-cyanophenyl)-1,2,4-triazol-1-yl]methyl]pentanedinitrile

(2R)-2-[[5-(3-cyanophenyl)-1,2,4-triazol-1-yl]methyl]pentanedinitrile (PubChem CID 96518232) has the molecular formula C15H12N6 and a molecular weight of 276.30 g/mol. Its IUPAC name is (2R)-2-[[5-(3-cyanophenyl)-1,2,4-triazol-1-yl]methyl]pentanedinitrile.

Molecular Properties

Compound Name(2R)-2-[[5-(3-cyanophenyl)-1,2,4-triazol-1-yl]methyl]pentanedinitrile
PubChem CID96518232
Molecular FormulaC15H12N6
Molecular Weight276.30 g/mol
Exact Mass276.11
IUPAC Name(2R)-2-[[5-(3-cyanophenyl)-1,2,4-triazol-1-yl]methyl]pentanedinitrile
SMILESN#CCC[C@@H](C#N)Cn1ncnc1-c1cccc(C#N)c1
InChIInChI=1S/C15H12N6/c16-6-2-4-13(9-18)10-21-15(19-11-20-21)14-5-1-3-12(7-14)8-17/h1,3,5,7,11,13H,2,4,10H2/t13-/m0/s1
InChIKeyDUBWAGISEOOYSD-ZDUSSCGKSA-N
XLogP2.26
TPSA102.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-[[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-1,2,4-triazol-3-yl]benzonitrile
CID 84588459
2-[[4-(3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]pentanedinitrile
CID 75440799
1-[5-(3-chlorophenyl)-1,2,4-triazol-1-yl]butan-2-ol
CID 131926470
4-[2-[2-(3-methoxyphenyl)ethyl]-1,2,4-triazol-3-yl]benzonitrile
CID 142800173
3-[1-(2-ethyl-1,2,4-triazol-3-yl)-2-hydroxypropan-2-yl]benzonitrile
CID 115481288
3-(1,5-diaminoimidazol-4-yl)benzonitrile
CID 62481562
(2S)-2-[[4-(2-phenoxyethyl)piperazin-1-yl]methyl]pentanedinitrile
CID 32526421
3-(1-ethyl-6-oxopyridazin-3-yl)benzonitrile
CID 82105447
3-[5-phenyl-3-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]imidazol-4-yl]benzonitrile
CID 95208800
3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)benzonitrile
CID 139230149
3-(2-methyl-6-propan-2-ylpyrimidin-4-yl)benzonitrile
CID 56715776
3-(2,6-difluorophenyl)benzonitrile
CID 83810039

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-(3-cyanophenyl)-1,2,4-triazol-1-yl]methyl]pentanedinitrile?
The IUPAC name of (2R)-2-[[5-(3-cyanophenyl)-1,2,4-triazol-1-yl]methyl]pentanedinitrile (CID 96518232) is (2R)-2-[[5-(3-cyanophenyl)-1,2,4-triazol-1-yl]methyl]pentanedinitrile.
What is the SMILES notation for (2R)-2-[[5-(3-cyanophenyl)-1,2,4-triazol-1-yl]methyl]pentanedinitrile?
The canonical SMILES for (2R)-2-[[5-(3-cyanophenyl)-1,2,4-triazol-1-yl]methyl]pentanedinitrile is N#CCC[C@@H](C#N)Cn1ncnc1-c1cccc(C#N)c1.
What is the InChIKey of (2R)-2-[[5-(3-cyanophenyl)-1,2,4-triazol-1-yl]methyl]pentanedinitrile?
The InChIKey is DUBWAGISEOOYSD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H12N6/c16-6-2-4-13(9-18)10-21-15(19-11-20-21)14-5-1-3-12(7-14)8-17/h1,3,5,7,11,13H,2,4,10H2/t13-/m0/s1.
What are the key properties of (2R)-2-[[5-(3-cyanophenyl)-1,2,4-triazol-1-yl]methyl]pentanedinitrile?
(2R)-2-[[5-(3-cyanophenyl)-1,2,4-triazol-1-yl]methyl]pentanedinitrile has a molecular weight of 276.30 g/mol, XLogP of 2.26, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-(3-cyanophenyl)-1,2,4-triazol-1-yl]methyl]pentanedinitrile is sourced from PubChem (CID 96518232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).