2-cyclopropyl-2-(methylamino)-3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanenitrile

C12H19N5OS — CID 63905609

IUPAC2-cyclopropyl-2-(methylamino)-3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanenitrile
SMILESCNC(C#N)(CSc1n[nH]c(=O)n1C(C)C)C1CC1
InChIInChI=1S/C12H19N5OS/c1-8(2)17-10(18)15-16-11(17)19-7-12(6-13,14-3)9-4-5-9/h8-9,14H,4-5,7H2,1-3H3,(H,15,18)
InChIKeyJCAYYXIAMFCNPS-UHFFFAOYSA-N
MW281.38 g/mol
LogP1.14
Rot. Bonds6

About 2-cyclopropyl-2-(methylamino)-3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanenitrile

2-cyclopropyl-2-(methylamino)-3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanenitrile (PubChem CID 63905609) has the molecular formula C12H19N5OS and a molecular weight of 281.38 g/mol. Its IUPAC name is 2-cyclopropyl-2-(methylamino)-3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanenitrile.

Molecular Properties

Compound Name2-cyclopropyl-2-(methylamino)-3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanenitrile
PubChem CID63905609
Molecular FormulaC12H19N5OS
Molecular Weight281.38 g/mol
Exact Mass281.13
IUPAC Name2-cyclopropyl-2-(methylamino)-3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanenitrile
SMILESCNC(C#N)(CSc1n[nH]c(=O)n1C(C)C)C1CC1
InChIInChI=1S/C12H19N5OS/c1-8(2)17-10(18)15-16-11(17)19-7-12(6-13,14-3)9-4-5-9/h8-9,14H,4-5,7H2,1-3H3,(H,15,18)
InChIKeyJCAYYXIAMFCNPS-UHFFFAOYSA-N
XLogP1.14
TPSA86.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-2-(methylamino)-3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanenitrile?
The IUPAC name of 2-cyclopropyl-2-(methylamino)-3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanenitrile (CID 63905609) is 2-cyclopropyl-2-(methylamino)-3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanenitrile.
What is the SMILES notation for 2-cyclopropyl-2-(methylamino)-3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanenitrile?
The canonical SMILES for 2-cyclopropyl-2-(methylamino)-3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanenitrile is CNC(C#N)(CSc1n[nH]c(=O)n1C(C)C)C1CC1.
What is the InChIKey of 2-cyclopropyl-2-(methylamino)-3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanenitrile?
The InChIKey is JCAYYXIAMFCNPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5OS/c1-8(2)17-10(18)15-16-11(17)19-7-12(6-13,14-3)9-4-5-9/h8-9,14H,4-5,7H2,1-3H3,(H,15,18).
What are the key properties of 2-cyclopropyl-2-(methylamino)-3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanenitrile?
2-cyclopropyl-2-(methylamino)-3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanenitrile has a molecular weight of 281.38 g/mol, XLogP of 1.14, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-2-(methylamino)-3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanenitrile is sourced from PubChem (CID 63905609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).