2-amino-5-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpentanenitrile

C11H17N5OS — CID 62882036

IUPAC2-amino-5-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpentanenitrile
SMILESCC(N)(C#N)CCCSc1n[nH]c(=O)n1C1CC1
InChIInChI=1S/C11H17N5OS/c1-11(13,7-12)5-2-6-18-10-15-14-9(17)16(10)8-3-4-8/h8H,2-6,13H2,1H3,(H,14,17)
InChIKeyWGEJZOFMLFURCA-UHFFFAOYSA-N
MW267.36 g/mol
LogP1.02
Rot. Bonds6

About 2-amino-5-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpentanenitrile

2-amino-5-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpentanenitrile (PubChem CID 62882036) has the molecular formula C11H17N5OS and a molecular weight of 267.36 g/mol. Its IUPAC name is 2-amino-5-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpentanenitrile.

Molecular Properties

Compound Name2-amino-5-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpentanenitrile
PubChem CID62882036
Molecular FormulaC11H17N5OS
Molecular Weight267.36 g/mol
Exact Mass267.12
IUPAC Name2-amino-5-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpentanenitrile
SMILESCC(N)(C#N)CCCSc1n[nH]c(=O)n1C1CC1
InChIInChI=1S/C11H17N5OS/c1-11(13,7-12)5-2-6-18-10-15-14-9(17)16(10)8-3-4-8/h8H,2-6,13H2,1H3,(H,14,17)
InChIKeyWGEJZOFMLFURCA-UHFFFAOYSA-N
XLogP1.02
TPSA100.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.36
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpentanenitrile?
The IUPAC name of 2-amino-5-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpentanenitrile (CID 62882036) is 2-amino-5-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpentanenitrile.
What is the SMILES notation for 2-amino-5-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpentanenitrile?
The canonical SMILES for 2-amino-5-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpentanenitrile is CC(N)(C#N)CCCSc1n[nH]c(=O)n1C1CC1.
What is the InChIKey of 2-amino-5-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpentanenitrile?
The InChIKey is WGEJZOFMLFURCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5OS/c1-11(13,7-12)5-2-6-18-10-15-14-9(17)16(10)8-3-4-8/h8H,2-6,13H2,1H3,(H,14,17).
What are the key properties of 2-amino-5-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpentanenitrile?
2-amino-5-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpentanenitrile has a molecular weight of 267.36 g/mol, XLogP of 1.02, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpentanenitrile is sourced from PubChem (CID 62882036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).