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

C9H13N5OS — CID 62882631

IUPAC2-(cyclopropylamino)-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanenitrile
SMILESCn1c(SCC(C#N)NC2CC2)n[nH]c1=O
InChIInChI=1S/C9H13N5OS/c1-14-8(15)12-13-9(14)16-5-7(4-10)11-6-2-3-6/h6-7,11H,2-3,5H2,1H3,(H,12,15)
InChIKeyONYCHSUJPCGOOO-UHFFFAOYSA-N
MW239.30 g/mol
LogP-0.16
Rot. Bonds5

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

2-(cyclopropylamino)-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanenitrile (PubChem CID 62882631) has the molecular formula C9H13N5OS and a molecular weight of 239.30 g/mol. Its IUPAC name is 2-(cyclopropylamino)-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanenitrile.

Molecular Properties

Compound Name2-(cyclopropylamino)-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanenitrile
PubChem CID62882631
Molecular FormulaC9H13N5OS
Molecular Weight239.30 g/mol
Exact Mass239.08
IUPAC Name2-(cyclopropylamino)-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanenitrile
SMILESCn1c(SCC(C#N)NC2CC2)n[nH]c1=O
InChIInChI=1S/C9H13N5OS/c1-14-8(15)12-13-9(14)16-5-7(4-10)11-6-2-3-6/h6-7,11H,2-3,5H2,1H3,(H,12,15)
InChIKeyONYCHSUJPCGOOO-UHFFFAOYSA-N
XLogP-0.16
TPSA86.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(cyclopropylamino)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile
CID 63465630
2-(ethylamino)-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanenitrile
CID 63053399
4-methyl-3-[2-(propylamino)butylsulfanyl]-1H-1,2,4-triazol-5-one
CID 64634734
3-[2-(bromomethyl)-3-methylbutyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 65012355
2-(cyclopropylamino)-3-(2-methylfuran-3-yl)sulfanylpropanenitrile
CID 107781712
3-[3-(ethylamino)butylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
CID 64633758
2-cyclopropyl-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propan-2-ylamino)propanenitrile
CID 63905604
1-amino-2-[2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]cyclopentane-1-carbonitrile
CID 79577257
methyl 2-(cyclopropylamino)-2-methyl-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoate
CID 62884392
3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanamide
CID 62883690
4-[2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzonitrile
CID 47106415
3-[2-(2-hydroxyethoxy)ethylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
CID 62898655

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylamino)-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanenitrile?
The IUPAC name of 2-(cyclopropylamino)-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanenitrile (CID 62882631) is 2-(cyclopropylamino)-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanenitrile.
What is the SMILES notation for 2-(cyclopropylamino)-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanenitrile?
The canonical SMILES for 2-(cyclopropylamino)-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanenitrile is Cn1c(SCC(C#N)NC2CC2)n[nH]c1=O.
What is the InChIKey of 2-(cyclopropylamino)-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanenitrile?
The InChIKey is ONYCHSUJPCGOOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5OS/c1-14-8(15)12-13-9(14)16-5-7(4-10)11-6-2-3-6/h6-7,11H,2-3,5H2,1H3,(H,12,15).
What are the key properties of 2-(cyclopropylamino)-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanenitrile?
2-(cyclopropylamino)-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanenitrile has a molecular weight of 239.30 g/mol, XLogP of -0.16, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylamino)-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanenitrile is sourced from PubChem (CID 62882631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).