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

C10H17N5OS — CID 62882805

IUPAC2-methyl-2-(methylamino)-5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pentanenitrile
SMILESCNC(C)(C#N)CCCSc1n[nH]c(=O)n1C
InChIInChI=1S/C10H17N5OS/c1-10(7-11,12-2)5-4-6-17-9-14-13-8(16)15(9)3/h12H,4-6H2,1-3H3,(H,13,16)
InChIKeyJJPCNSCMWLMVBJ-UHFFFAOYSA-N
MW255.35 g/mol
LogP0.48
Rot. Bonds6

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

2-methyl-2-(methylamino)-5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pentanenitrile (PubChem CID 62882805) has the molecular formula C10H17N5OS and a molecular weight of 255.35 g/mol. Its IUPAC name is 2-methyl-2-(methylamino)-5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pentanenitrile.

Molecular Properties

Compound Name2-methyl-2-(methylamino)-5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pentanenitrile
PubChem CID62882805
Molecular FormulaC10H17N5OS
Molecular Weight255.35 g/mol
Exact Mass255.12
IUPAC Name2-methyl-2-(methylamino)-5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pentanenitrile
SMILESCNC(C)(C#N)CCCSc1n[nH]c(=O)n1C
InChIInChI=1S/C10H17N5OS/c1-10(7-11,12-2)5-4-6-17-9-14-13-8(16)15(9)3/h12H,4-6H2,1-3H3,(H,13,16)
InChIKeyJJPCNSCMWLMVBJ-UHFFFAOYSA-N
XLogP0.48
TPSA86.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.35
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-methyl-2-(methylamino)-5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pentanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-ethyl-5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)pentanenitrile
CID 106805366
5-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propan-2-ylamino)pentanenitrile
CID 62882211
2-ethyl-5-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)pentanenitrile
CID 106805369
2-(ethylamino)-2-methyl-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanenitrile
CID 55129192
2-(ethylamino)-2-methyl-5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pentanamide
CID 62883171
2-ethyl-2-(ethylamino)-5-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanenitrile
CID 106805377
2-(ethylamino)-4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutanenitrile
CID 62884326
2-methyl-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propan-2-ylamino)butanenitrile
CID 62883634
2-(ethylamino)-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanenitrile
CID 63053399
4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propylamino)butanenitrile
CID 55129048
2-(methylamino)-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid
CID 63033296
5-(1H-imidazol-2-ylsulfanyl)-2-methyl-2-(methylamino)pentanenitrile
CID 107781641

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(methylamino)-5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pentanenitrile?
The IUPAC name of 2-methyl-2-(methylamino)-5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pentanenitrile (CID 62882805) is 2-methyl-2-(methylamino)-5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pentanenitrile.
What is the SMILES notation for 2-methyl-2-(methylamino)-5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pentanenitrile?
The canonical SMILES for 2-methyl-2-(methylamino)-5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pentanenitrile is CNC(C)(C#N)CCCSc1n[nH]c(=O)n1C.
What is the InChIKey of 2-methyl-2-(methylamino)-5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pentanenitrile?
The InChIKey is JJPCNSCMWLMVBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N5OS/c1-10(7-11,12-2)5-4-6-17-9-14-13-8(16)15(9)3/h12H,4-6H2,1-3H3,(H,13,16).
What are the key properties of 2-methyl-2-(methylamino)-5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pentanenitrile?
2-methyl-2-(methylamino)-5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pentanenitrile has a molecular weight of 255.35 g/mol, XLogP of 0.48, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(methylamino)-5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pentanenitrile is sourced from PubChem (CID 62882805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).