2-amino-2-cyclopropyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanenitrile

C8H11N5S — CID 63906134

IUPAC2-amino-2-cyclopropyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanenitrile
SMILESN#CC(N)(CSc1ncn[nH]1)C1CC1
InChIInChI=1S/C8H11N5S/c9-3-8(10,6-1-2-6)4-14-7-11-5-12-13-7/h5-6H,1-2,4,10H2,(H,11,12,13)
InChIKeyTZNHEXQJOPXGAI-UHFFFAOYSA-N
MW209.28 g/mol
LogP0.53
Rot. Bonds4

About 2-amino-2-cyclopropyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanenitrile

2-amino-2-cyclopropyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanenitrile (PubChem CID 63906134) has the molecular formula C8H11N5S and a molecular weight of 209.28 g/mol. Its IUPAC name is 2-amino-2-cyclopropyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanenitrile.

Molecular Properties

Compound Name2-amino-2-cyclopropyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanenitrile
PubChem CID63906134
Molecular FormulaC8H11N5S
Molecular Weight209.28 g/mol
Exact Mass209.07
IUPAC Name2-amino-2-cyclopropyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanenitrile
SMILESN#CC(N)(CSc1ncn[nH]1)C1CC1
InChIInChI=1S/C8H11N5S/c9-3-8(10,6-1-2-6)4-14-7-11-5-12-13-7/h5-6H,1-2,4,10H2,(H,11,12,13)
InChIKeyTZNHEXQJOPXGAI-UHFFFAOYSA-N
XLogP0.53
TPSA91.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.28
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-cyclopropyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanenitrile?
The IUPAC name of 2-amino-2-cyclopropyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanenitrile (CID 63906134) is 2-amino-2-cyclopropyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanenitrile.
What is the SMILES notation for 2-amino-2-cyclopropyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanenitrile?
The canonical SMILES for 2-amino-2-cyclopropyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanenitrile is N#CC(N)(CSc1ncn[nH]1)C1CC1.
What is the InChIKey of 2-amino-2-cyclopropyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanenitrile?
The InChIKey is TZNHEXQJOPXGAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N5S/c9-3-8(10,6-1-2-6)4-14-7-11-5-12-13-7/h5-6H,1-2,4,10H2,(H,11,12,13).
What are the key properties of 2-amino-2-cyclopropyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanenitrile?
2-amino-2-cyclopropyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanenitrile has a molecular weight of 209.28 g/mol, XLogP of 0.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-cyclopropyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanenitrile is sourced from PubChem (CID 63906134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).