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

C11H17N5OS — CID 55129095

IUPAC3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanenitrile
SMILESCCCNC(C#N)CSc1n[nH]c(=O)n1C1CC1
InChIInChI=1S/C11H17N5OS/c1-2-5-13-8(6-12)7-18-11-15-14-10(17)16(11)9-3-4-9/h8-9,13H,2-5,7H2,1H3,(H,14,17)
InChIKeyFVEWGCHOJLQBAM-UHFFFAOYSA-N
MW267.36 g/mol
LogP0.89
Rot. Bonds7

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

3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanenitrile (PubChem CID 55129095) has the molecular formula C11H17N5OS and a molecular weight of 267.36 g/mol. Its IUPAC name is 3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanenitrile.

Molecular Properties

Compound Name3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanenitrile
PubChem CID55129095
Molecular FormulaC11H17N5OS
Molecular Weight267.36 g/mol
Exact Mass267.12
IUPAC Name3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanenitrile
SMILESCCCNC(C#N)CSc1n[nH]c(=O)n1C1CC1
InChIInChI=1S/C11H17N5OS/c1-2-5-13-8(6-12)7-18-11-15-14-10(17)16(11)9-3-4-9/h8-9,13H,2-5,7H2,1H3,(H,14,17)
InChIKeyFVEWGCHOJLQBAM-UHFFFAOYSA-N
XLogP0.89
TPSA86.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.36
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanenitrile?
The IUPAC name of 3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanenitrile (CID 55129095) is 3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanenitrile.
What is the SMILES notation for 3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanenitrile?
The canonical SMILES for 3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanenitrile is CCCNC(C#N)CSc1n[nH]c(=O)n1C1CC1.
What is the InChIKey of 3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanenitrile?
The InChIKey is FVEWGCHOJLQBAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5OS/c1-2-5-13-8(6-12)7-18-11-15-14-10(17)16(11)9-3-4-9/h8-9,13H,2-5,7H2,1H3,(H,14,17).
What are the key properties of 3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanenitrile?
3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanenitrile has a molecular weight of 267.36 g/mol, XLogP of 0.89, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanenitrile is sourced from PubChem (CID 55129095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).