(3R)-3-amino-3-(1H-1,2,4-triazol-5-yl)propanenitrile

C5H7N5 — CID 90050625

IUPAC(3R)-3-amino-3-(1H-1,2,4-triazol-5-yl)propanenitrile
SMILESN#CC[C@@H](N)c1ncn[nH]1
InChIInChI=1S/C5H7N5/c6-2-1-4(7)5-8-3-9-10-5/h3-4H,1,7H2,(H,8,9,10)/t4-/m1/s1
InChIKeyVMPMLERFJPMYJE-SCSAIBSYSA-N
MW137.15 g/mol
LogP-0.28
Rot. Bonds2

About (3R)-3-amino-3-(1H-1,2,4-triazol-5-yl)propanenitrile

(3R)-3-amino-3-(1H-1,2,4-triazol-5-yl)propanenitrile (PubChem CID 90050625) has the molecular formula C5H7N5 and a molecular weight of 137.15 g/mol. Its IUPAC name is (3R)-3-amino-3-(1H-1,2,4-triazol-5-yl)propanenitrile.

Molecular Properties

Compound Name(3R)-3-amino-3-(1H-1,2,4-triazol-5-yl)propanenitrile
PubChem CID90050625
Molecular FormulaC5H7N5
Molecular Weight137.15 g/mol
Exact Mass137.07
IUPAC Name(3R)-3-amino-3-(1H-1,2,4-triazol-5-yl)propanenitrile
SMILESN#CC[C@@H](N)c1ncn[nH]1
InChIInChI=1S/C5H7N5/c6-2-1-4(7)5-8-3-9-10-5/h3-4H,1,7H2,(H,8,9,10)/t4-/m1/s1
InChIKeyVMPMLERFJPMYJE-SCSAIBSYSA-N
XLogP-0.28
TPSA91.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.15
LogP ≤ 5-0.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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Iem 760
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3-(1H-1,2,4-triazol-3-yl)propan-1-amine hydrochloride
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1H-1,2,4-Triazole-3-methanamine
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1-(1H-1,2,4-triazol-5-yl)ethanamine
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3-(4H-1,2,4-triazol-3-yl)propan-1-amine
CID 20352845
(3R)-3-amino-3-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]propanenitrile
CID 90050648
3-amino-3-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]propanenitrile
CID 90063719
(3S)-3-amino-3-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]propanenitrile
CID 118190760
US10227314, Example 4
CID 73051824

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-3-(1H-1,2,4-triazol-5-yl)propanenitrile?
The IUPAC name of (3R)-3-amino-3-(1H-1,2,4-triazol-5-yl)propanenitrile (CID 90050625) is (3R)-3-amino-3-(1H-1,2,4-triazol-5-yl)propanenitrile.
What is the SMILES notation for (3R)-3-amino-3-(1H-1,2,4-triazol-5-yl)propanenitrile?
The canonical SMILES for (3R)-3-amino-3-(1H-1,2,4-triazol-5-yl)propanenitrile is N#CC[C@@H](N)c1ncn[nH]1.
What is the InChIKey of (3R)-3-amino-3-(1H-1,2,4-triazol-5-yl)propanenitrile?
The InChIKey is VMPMLERFJPMYJE-SCSAIBSYSA-N. The full InChI is InChI=1S/C5H7N5/c6-2-1-4(7)5-8-3-9-10-5/h3-4H,1,7H2,(H,8,9,10)/t4-/m1/s1.
What are the key properties of (3R)-3-amino-3-(1H-1,2,4-triazol-5-yl)propanenitrile?
(3R)-3-amino-3-(1H-1,2,4-triazol-5-yl)propanenitrile has a molecular weight of 137.15 g/mol, XLogP of -0.28, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-3-(1H-1,2,4-triazol-5-yl)propanenitrile is sourced from PubChem (CID 90050625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).