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

C12H23N5O2S — CID 62882219

IUPAC2-(ethylamino)-5-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpentanamide
SMILESCCNC(C)(CCCSc1n[nH]c(=O)n1CC)C(N)=O
InChIInChI=1S/C12H23N5O2S/c1-4-14-12(3,9(13)18)7-6-8-20-11-16-15-10(19)17(11)5-2/h14H,4-8H2,1-3H3,(H2,13,18)(H,15,19)
InChIKeyIHORMHJITCLMJA-UHFFFAOYSA-N
MW301.42 g/mol
LogP0.32
Rot. Bonds9

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

2-(ethylamino)-5-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpentanamide (PubChem CID 62882219) has the molecular formula C12H23N5O2S and a molecular weight of 301.42 g/mol. Its IUPAC name is 2-(ethylamino)-5-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpentanamide.

Molecular Properties

Compound Name2-(ethylamino)-5-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpentanamide
PubChem CID62882219
Molecular FormulaC12H23N5O2S
Molecular Weight301.42 g/mol
Exact Mass301.16
IUPAC Name2-(ethylamino)-5-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpentanamide
SMILESCCNC(C)(CCCSc1n[nH]c(=O)n1CC)C(N)=O
InChIInChI=1S/C12H23N5O2S/c1-4-14-12(3,9(13)18)7-6-8-20-11-16-15-10(19)17(11)5-2/h14H,4-8H2,1-3H3,(H2,13,18)(H,15,19)
InChIKeyIHORMHJITCLMJA-UHFFFAOYSA-N
XLogP0.32
TPSA105.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.42
LogP ≤ 50.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(ethylamino)-2-methyl-5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pentanamide
CID 62883171
2-(ethylamino)-6-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylhexanoic acid
CID 62883636
methyl 5-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)pentanoate
CID 62884685
2-(ethylamino)-3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropanoic acid
CID 55128675
4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanimidamide
CID 62882877
2-(ethylamino)-4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutanenitrile
CID 62884326
2-amino-6-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylhexanoic acid
CID 62883988
methyl 2-amino-6-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylhexanoate
CID 62883637
2-amino-4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutanoic acid
CID 55129288
2-(ethylamino)-2-methyl-4-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]butanamide
CID 107786633
2-amino-4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanamide
CID 63033831
2-(ethylamino)-2-methyl-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]hexanamide
CID 104603842

Frequently Asked Questions

What is the IUPAC name of 2-(ethylamino)-5-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpentanamide?
The IUPAC name of 2-(ethylamino)-5-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpentanamide (CID 62882219) is 2-(ethylamino)-5-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpentanamide.
What is the SMILES notation for 2-(ethylamino)-5-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpentanamide?
The canonical SMILES for 2-(ethylamino)-5-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpentanamide is CCNC(C)(CCCSc1n[nH]c(=O)n1CC)C(N)=O.
What is the InChIKey of 2-(ethylamino)-5-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpentanamide?
The InChIKey is IHORMHJITCLMJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N5O2S/c1-4-14-12(3,9(13)18)7-6-8-20-11-16-15-10(19)17(11)5-2/h14H,4-8H2,1-3H3,(H2,13,18)(H,15,19).
What are the key properties of 2-(ethylamino)-5-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpentanamide?
2-(ethylamino)-5-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpentanamide has a molecular weight of 301.42 g/mol, XLogP of 0.32, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylamino)-5-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpentanamide is sourced from PubChem (CID 62882219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).