(3S)-3-[(1-tert-butyltriazol-4-yl)methylamino]pentanenitrile

C12H21N5 — CID 164635373

IUPAC(3S)-3-[(1-tert-butyltriazol-4-yl)methylamino]pentanenitrile
SMILESCC[C@@H](CC#N)NCc1cn(C(C)(C)C)nn1
InChIInChI=1S/C12H21N5/c1-5-10(6-7-13)14-8-11-9-17(16-15-11)12(2,3)4/h9-10,14H,5-6,8H2,1-4H3/t10-/m0/s1
InChIKeyRWDZYLBYJRWEMM-JTQLQIEISA-N
MW235.33 g/mol
LogP1.81
Rot. Bonds5

About (3S)-3-[(1-tert-butyltriazol-4-yl)methylamino]pentanenitrile

(3S)-3-[(1-tert-butyltriazol-4-yl)methylamino]pentanenitrile (PubChem CID 164635373) has the molecular formula C12H21N5 and a molecular weight of 235.33 g/mol. Its IUPAC name is (3S)-3-[(1-tert-butyltriazol-4-yl)methylamino]pentanenitrile.

Molecular Properties

Compound Name(3S)-3-[(1-tert-butyltriazol-4-yl)methylamino]pentanenitrile
PubChem CID164635373
Molecular FormulaC12H21N5
Molecular Weight235.33 g/mol
Exact Mass235.18
IUPAC Name(3S)-3-[(1-tert-butyltriazol-4-yl)methylamino]pentanenitrile
SMILESCC[C@@H](CC#N)NCc1cn(C(C)(C)C)nn1
InChIInChI=1S/C12H21N5/c1-5-10(6-7-13)14-8-11-9-17(16-15-11)12(2,3)4/h9-10,14H,5-6,8H2,1-4H3/t10-/m0/s1
InChIKeyRWDZYLBYJRWEMM-JTQLQIEISA-N
XLogP1.81
TPSA66.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl[(1-methyl-1H-1,2,3-triazol-4-yl)methyl]amine
CID 62755740
(1-Isopropyl-1H-1,2,3-triazol-4-yl)methanamine
CID 62055376
N-((1-methyl-1H-1,2,3-triazol-4-yl)methyl)cyclopropanamine
CID 62755384
1-(1-tert-butyl-1H-1,2,3-triazol-4-yl)methanamine dihydrochloride
CID 154577143
methyl[(1-methyl-1H-1,2,3-triazol-4-yl)methyl]amine
CID 55211101
N-[[1-(2-fluoroethyl)triazol-4-yl]methyl]-2,2-dimethylpropan-1-amine
CID 68333475
N-[[1-(2-fluoroethyl)triazol-4-yl]methyl]ethanamine
CID 80698065
N-[[1-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]triazol-4-yl]methyl]propan-2-amine
CID 55073710
N-[2-[4-[(propan-2-ylamino)methyl]triazol-1-yl]ethyl]-N-(2,2,2-trifluoroethyl)propan-1-amine
CID 62426663
N-[[1-[2-[ethyl(2,2,2-trifluoroethyl)amino]ethyl]triazol-4-yl]methyl]propan-2-amine
CID 62426985
N-[[1-[2-[ethyl(2,2,2-trifluoroethyl)amino]ethyl]triazol-4-yl]methyl]-2-methylpropan-2-amine
CID 62426987
N-[[1-[2-[ethyl(2,2,2-trifluoroethyl)amino]ethyl]triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 62427161

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(1-tert-butyltriazol-4-yl)methylamino]pentanenitrile?
The IUPAC name of (3S)-3-[(1-tert-butyltriazol-4-yl)methylamino]pentanenitrile (CID 164635373) is (3S)-3-[(1-tert-butyltriazol-4-yl)methylamino]pentanenitrile.
What is the SMILES notation for (3S)-3-[(1-tert-butyltriazol-4-yl)methylamino]pentanenitrile?
The canonical SMILES for (3S)-3-[(1-tert-butyltriazol-4-yl)methylamino]pentanenitrile is CC[C@@H](CC#N)NCc1cn(C(C)(C)C)nn1.
What is the InChIKey of (3S)-3-[(1-tert-butyltriazol-4-yl)methylamino]pentanenitrile?
The InChIKey is RWDZYLBYJRWEMM-JTQLQIEISA-N. The full InChI is InChI=1S/C12H21N5/c1-5-10(6-7-13)14-8-11-9-17(16-15-11)12(2,3)4/h9-10,14H,5-6,8H2,1-4H3/t10-/m0/s1.
What are the key properties of (3S)-3-[(1-tert-butyltriazol-4-yl)methylamino]pentanenitrile?
(3S)-3-[(1-tert-butyltriazol-4-yl)methylamino]pentanenitrile has a molecular weight of 235.33 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(1-tert-butyltriazol-4-yl)methylamino]pentanenitrile is sourced from PubChem (CID 164635373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).