(3S)-3-amino-3-(3-amino-1H-1,2,4-triazol-5-yl)propanenitrile;ethane

C7H14N6 — CID 144561860

IUPAC(3S)-3-amino-3-(3-amino-1H-1,2,4-triazol-5-yl)propanenitrile;ethane
SMILESCC.N#CC[C@H](N)c1nc(N)n[nH]1
InChIInChI=1S/C5H8N6.C2H6/c6-2-1-3(7)4-9-5(8)11-10-4;1-2/h3H,1,7H2,(H3,8,9,10,11);1-2H3/t3-;/m0./s1
InChIKeyIREIWHLBKJLCIO-DFWYDOINSA-N
MW182.23 g/mol
LogP0.33
Rot. Bonds2

About (3S)-3-amino-3-(3-amino-1H-1,2,4-triazol-5-yl)propanenitrile;ethane

(3S)-3-amino-3-(3-amino-1H-1,2,4-triazol-5-yl)propanenitrile;ethane (PubChem CID 144561860) has the molecular formula C7H14N6 and a molecular weight of 182.23 g/mol. Its IUPAC name is (3S)-3-amino-3-(3-amino-1H-1,2,4-triazol-5-yl)propanenitrile;ethane.

Molecular Properties

Compound Name(3S)-3-amino-3-(3-amino-1H-1,2,4-triazol-5-yl)propanenitrile;ethane
PubChem CID144561860
Molecular FormulaC7H14N6
Molecular Weight182.23 g/mol
Exact Mass182.13
IUPAC Name(3S)-3-amino-3-(3-amino-1H-1,2,4-triazol-5-yl)propanenitrile;ethane
SMILESCC.N#CC[C@H](N)c1nc(N)n[nH]1
InChIInChI=1S/C5H8N6.C2H6/c6-2-1-3(7)4-9-5(8)11-10-4;1-2/h3H,1,7H2,(H3,8,9,10,11);1-2H3/t3-;/m0./s1
InChIKeyIREIWHLBKJLCIO-DFWYDOINSA-N
XLogP0.33
TPSA117.40 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.23
LogP ≤ 50.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-(3-amino-1H-1,2,4-triazol-5-yl)propanenitrile;ethane?
The IUPAC name of (3S)-3-amino-3-(3-amino-1H-1,2,4-triazol-5-yl)propanenitrile;ethane (CID 144561860) is (3S)-3-amino-3-(3-amino-1H-1,2,4-triazol-5-yl)propanenitrile;ethane.
What is the SMILES notation for (3S)-3-amino-3-(3-amino-1H-1,2,4-triazol-5-yl)propanenitrile;ethane?
The canonical SMILES for (3S)-3-amino-3-(3-amino-1H-1,2,4-triazol-5-yl)propanenitrile;ethane is CC.N#CC[C@H](N)c1nc(N)n[nH]1.
What is the InChIKey of (3S)-3-amino-3-(3-amino-1H-1,2,4-triazol-5-yl)propanenitrile;ethane?
The InChIKey is IREIWHLBKJLCIO-DFWYDOINSA-N. The full InChI is InChI=1S/C5H8N6.C2H6/c6-2-1-3(7)4-9-5(8)11-10-4;1-2/h3H,1,7H2,(H3,8,9,10,11);1-2H3/t3-;/m0./s1.
What are the key properties of (3S)-3-amino-3-(3-amino-1H-1,2,4-triazol-5-yl)propanenitrile;ethane?
(3S)-3-amino-3-(3-amino-1H-1,2,4-triazol-5-yl)propanenitrile;ethane has a molecular weight of 182.23 g/mol, XLogP of 0.33, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-(3-amino-1H-1,2,4-triazol-5-yl)propanenitrile;ethane is sourced from PubChem (CID 144561860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).