5-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-4,4-dimethylpentanenitrile

C12H21N5 — CID 103698578

IUPAC5-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-4,4-dimethylpentanenitrile
SMILESCCn1cnnc1CNCC(C)(C)CCC#N
InChIInChI=1S/C12H21N5/c1-4-17-10-15-16-11(17)8-14-9-12(2,3)6-5-7-13/h10,14H,4-6,8-9H2,1-3H3
InChIKeyAHZYRENVWZPMGS-UHFFFAOYSA-N
MW235.33 g/mol
LogP1.72
Rot. Bonds7

About 5-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-4,4-dimethylpentanenitrile

5-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-4,4-dimethylpentanenitrile (PubChem CID 103698578) has the molecular formula C12H21N5 and a molecular weight of 235.33 g/mol. Its IUPAC name is 5-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-4,4-dimethylpentanenitrile.

Molecular Properties

Compound Name5-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-4,4-dimethylpentanenitrile
PubChem CID103698578
Molecular FormulaC12H21N5
Molecular Weight235.33 g/mol
Exact Mass235.18
IUPAC Name5-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-4,4-dimethylpentanenitrile
SMILESCCn1cnnc1CNCC(C)(C)CCC#N
InChIInChI=1S/C12H21N5/c1-4-17-10-15-16-11(17)8-14-9-12(2,3)6-5-7-13/h10,14H,4-6,8-9H2,1-3H3
InChIKeyAHZYRENVWZPMGS-UHFFFAOYSA-N
XLogP1.72
TPSA66.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylpropan-2-amine
CID 79256368
4,4-dimethyl-5-[(1-methyl-1,2,4-triazol-3-yl)methylamino]pentanenitrile
CID 103884381
4,4-dimethyl-5-[(1,3,5-trimethylpyrazol-4-yl)methylamino]pentanenitrile
CID 115653083
3-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]pentanenitrile
CID 106302966
4,4-dimethyl-5-(2H-tetrazol-5-ylmethylamino)pentanenitrile
CID 115698081
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]hexan-1-amine
CID 106301790
1-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]propan-2-ol
CID 106302438
N-carbamoyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]acetamide
CID 106302630
4-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]butan-1-ol
CID 106302869
4,4-dimethyl-5-[(5-methyl-1,2-oxazol-3-yl)methylamino]pentanenitrile
CID 115652749
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-(2-methyl-1,2,4-triazol-3-yl)methanamine
CID 106302521
2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-1-pyrrolidin-1-ylethanone
CID 106302763

Frequently Asked Questions

What is the IUPAC name of 5-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-4,4-dimethylpentanenitrile?
The IUPAC name of 5-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-4,4-dimethylpentanenitrile (CID 103698578) is 5-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-4,4-dimethylpentanenitrile.
What is the SMILES notation for 5-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-4,4-dimethylpentanenitrile?
The canonical SMILES for 5-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-4,4-dimethylpentanenitrile is CCn1cnnc1CNCC(C)(C)CCC#N.
What is the InChIKey of 5-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-4,4-dimethylpentanenitrile?
The InChIKey is AHZYRENVWZPMGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5/c1-4-17-10-15-16-11(17)8-14-9-12(2,3)6-5-7-13/h10,14H,4-6,8-9H2,1-3H3.
What are the key properties of 5-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-4,4-dimethylpentanenitrile?
5-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-4,4-dimethylpentanenitrile has a molecular weight of 235.33 g/mol, XLogP of 1.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-4,4-dimethylpentanenitrile is sourced from PubChem (CID 103698578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).