3-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl-(3-methylbutyl)amino]propanenitrile

C16H27N5 — CID 75454000

IUPAC3-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl-(3-methylbutyl)amino]propanenitrile
SMILESCC(C)CCN(CCC#N)Cc1nnc(C2CCC2)n1C
InChIInChI=1S/C16H27N5/c1-13(2)8-11-21(10-5-9-17)12-15-18-19-16(20(15)3)14-6-4-7-14/h13-14H,4-8,10-12H2,1-3H3
InChIKeyGDTVYLYRZONPNA-UHFFFAOYSA-N
MW289.43 g/mol
LogP2.84
Rot. Bonds8

About 3-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl-(3-methylbutyl)amino]propanenitrile

3-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl-(3-methylbutyl)amino]propanenitrile (PubChem CID 75454000) has the molecular formula C16H27N5 and a molecular weight of 289.43 g/mol. Its IUPAC name is 3-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl-(3-methylbutyl)amino]propanenitrile.

Molecular Properties

Compound Name3-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl-(3-methylbutyl)amino]propanenitrile
PubChem CID75454000
Molecular FormulaC16H27N5
Molecular Weight289.43 g/mol
Exact Mass289.23
IUPAC Name3-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl-(3-methylbutyl)amino]propanenitrile
SMILESCC(C)CCN(CCC#N)Cc1nnc(C2CCC2)n1C
InChIInChI=1S/C16H27N5/c1-13(2)8-11-21(10-5-9-17)12-15-18-19-16(20(15)3)14-6-4-7-14/h13-14H,4-8,10-12H2,1-3H3
InChIKeyGDTVYLYRZONPNA-UHFFFAOYSA-N
XLogP2.84
TPSA57.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.43
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl-(3-methylbutyl)amino]propanenitrile with MolForge

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Related Compounds

1-(cyclobutylmethyl)-N-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-N-methylpyrrolidin-3-amine
CID 71928247
1-[(5-Cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-(cyclopropylmethyl)piperazine
CID 75453966
(5-cyclobutyl-4-methyl-4H-1,2,4-triazol-3-yl)methanamine dihydrochloride
CID 75480562
[5-ethyl-4-(4-methylpentyl)-4H-1,2,4-triazol-3-yl]methanamine
CID 118905727
[5-methyl-4-(4-methylpentyl)-4H-1,2,4-triazol-3-yl]methanamine
CID 118905737
4-Methyl-3-(3-methylbutyl)-5-propan-2-yl-1,2,4-triazole
CID 130374327
3-Butyl-5-cyclobutyl-4-cyclopropyl-1,2,4-triazole;ethane
CID 143539564
3-(4-Methyl-1,2,4-triazol-3-yl)cyclobutane-1-carbonitrile
CID 155749460
N,N-dimethyl-1-(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methanamine;ethane
CID 176992402
N,N-dimethyl-1-(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methanamine
CID 176992403
3-Ethyl-5-methyl-4-(2-methylbutyl)-1,2,4-triazole
CID 177136211
3-Methyl-4-(2-methylbutyl)-5-propan-2-yl-1,2,4-triazole
CID 177136549

Frequently Asked Questions

What is the IUPAC name of 3-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl-(3-methylbutyl)amino]propanenitrile?
The IUPAC name of 3-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl-(3-methylbutyl)amino]propanenitrile (CID 75454000) is 3-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl-(3-methylbutyl)amino]propanenitrile.
What is the SMILES notation for 3-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl-(3-methylbutyl)amino]propanenitrile?
The canonical SMILES for 3-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl-(3-methylbutyl)amino]propanenitrile is CC(C)CCN(CCC#N)Cc1nnc(C2CCC2)n1C.
What is the InChIKey of 3-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl-(3-methylbutyl)amino]propanenitrile?
The InChIKey is GDTVYLYRZONPNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5/c1-13(2)8-11-21(10-5-9-17)12-15-18-19-16(20(15)3)14-6-4-7-14/h13-14H,4-8,10-12H2,1-3H3.
What are the key properties of 3-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl-(3-methylbutyl)amino]propanenitrile?
3-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl-(3-methylbutyl)amino]propanenitrile has a molecular weight of 289.43 g/mol, XLogP of 2.84, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl-(3-methylbutyl)amino]propanenitrile is sourced from PubChem (CID 75454000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).