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

C10H15N5OS — CID 55129000

IUPAC2-(cyclopropylamino)-3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanenitrile
SMILESCCn1c(SCC(C#N)NC2CC2)n[nH]c1=O
InChIInChI=1S/C10H15N5OS/c1-2-15-9(16)13-14-10(15)17-6-8(5-11)12-7-3-4-7/h7-8,12H,2-4,6H2,1H3,(H,13,16)
InChIKeyOIDFSQJJKRWMNO-UHFFFAOYSA-N
MW253.33 g/mol
LogP0.33
Rot. Bonds6

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

2-(cyclopropylamino)-3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanenitrile (PubChem CID 55129000) has the molecular formula C10H15N5OS and a molecular weight of 253.33 g/mol. Its IUPAC name is 2-(cyclopropylamino)-3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanenitrile.

Molecular Properties

Compound Name2-(cyclopropylamino)-3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanenitrile
PubChem CID55129000
Molecular FormulaC10H15N5OS
Molecular Weight253.33 g/mol
Exact Mass253.10
IUPAC Name2-(cyclopropylamino)-3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanenitrile
SMILESCCn1c(SCC(C#N)NC2CC2)n[nH]c1=O
InChIInChI=1S/C10H15N5OS/c1-2-15-9(16)13-14-10(15)17-6-8(5-11)12-7-3-4-7/h7-8,12H,2-4,6H2,1H3,(H,13,16)
InChIKeyOIDFSQJJKRWMNO-UHFFFAOYSA-N
XLogP0.33
TPSA86.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.33
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-(cyclopropylamino)-3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanenitrile with MolForge

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Launch Full Analysis

Related Compounds

2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-propylacetamide
CID 18202056
3-(3-amino-1,1,1-trifluoropentan-2-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 55128946
3-(3-amino-1,1,1-trifluorobutan-2-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 62882322
3-butylsulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 9346246
2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-ethylacetamide
CID 25667197
N-butan-2-yl-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 42884178
N-(2-cyanoethyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8624617
4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanenitrile
CID 8626684
(2S)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanenitrile
CID 8629292
(2R)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanenitrile
CID 8629308
(2S)-N-cyclopropyl-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8629608
(2R)-N-cyclopropyl-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8629620

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylamino)-3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanenitrile?
The IUPAC name of 2-(cyclopropylamino)-3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanenitrile (CID 55129000) is 2-(cyclopropylamino)-3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanenitrile.
What is the SMILES notation for 2-(cyclopropylamino)-3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanenitrile?
The canonical SMILES for 2-(cyclopropylamino)-3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanenitrile is CCn1c(SCC(C#N)NC2CC2)n[nH]c1=O.
What is the InChIKey of 2-(cyclopropylamino)-3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanenitrile?
The InChIKey is OIDFSQJJKRWMNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N5OS/c1-2-15-9(16)13-14-10(15)17-6-8(5-11)12-7-3-4-7/h7-8,12H,2-4,6H2,1H3,(H,13,16).
What are the key properties of 2-(cyclopropylamino)-3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanenitrile?
2-(cyclopropylamino)-3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanenitrile has a molecular weight of 253.33 g/mol, XLogP of 0.33, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylamino)-3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanenitrile is sourced from PubChem (CID 55129000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).