N-[(2S)-octan-2-yl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide

C11H20N4O2 — CID 136806615

IUPACN-[(2S)-octan-2-yl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide
SMILESCCCCCC[C@H](C)NC(=O)c1n[nH]c(=O)[nH]1
InChIInChI=1S/C11H20N4O2/c1-3-4-5-6-7-8(2)12-10(16)9-13-11(17)15-14-9/h8H,3-7H2,1-2H3,(H,12,16)(H2,13,14,15,17)/t8-/m0/s1
InChIKeyWOZVOAHUJUJUNW-QMMMGPOBSA-N
MW240.31 g/mol
LogP1.19
Rot. Bonds7

About N-[(2S)-octan-2-yl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide

N-[(2S)-octan-2-yl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide (PubChem CID 136806615) has the molecular formula C11H20N4O2 and a molecular weight of 240.31 g/mol. Its IUPAC name is N-[(2S)-octan-2-yl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-octan-2-yl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide
PubChem CID136806615
Molecular FormulaC11H20N4O2
Molecular Weight240.31 g/mol
Exact Mass240.16
IUPAC NameN-[(2S)-octan-2-yl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide
SMILESCCCCCC[C@H](C)NC(=O)c1n[nH]c(=O)[nH]1
InChIInChI=1S/C11H20N4O2/c1-3-4-5-6-7-8(2)12-10(16)9-13-11(17)15-14-9/h8H,3-7H2,1-2H3,(H,12,16)(H2,13,14,15,17)/t8-/m0/s1
InChIKeyWOZVOAHUJUJUNW-QMMMGPOBSA-N
XLogP1.19
TPSA90.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.31
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[(2S)-octan-2-yl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide 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

N-(cyclooctylmethyl)-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide
CID 136227660
N-(1-methoxyhexan-2-yl)-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide
CID 136234952
6-[(2-aminocycloheptyl)amino]-2H-1,2,4-triazine-3,5-dione
CID 63258629
1-(2-aminopropanoylamino)-N-cyclohexyl-5-oxo-4H-1,2,4-triazole-3-carboxamide
CID 137253124
N-[4-(3-aminopropanoylamino)cyclohexyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide
CID 137255355
N-(4-aminocyclohexyl)-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide
CID 137255356
6-[5-(diethylamino)pentan-2-ylamino]-2H-1,2,4-triazine-3,5-dione
CID 43410684
6-(cycloheptylamino)-2H-1,2,4-triazine-3,5-dione
CID 43410686
6-(cyclooctylamino)-2H-1,2,4-triazine-3,5-dione
CID 43410696
6-(octan-2-ylamino)-2H-1,2,4-triazine-3,5-dione
CID 54958989
6-[2-(1-aminoethyl)piperidin-1-yl]-2H-1,2,4-triazine-3,5-dione
CID 55169926
6-[2-[cyclopentyl(methyl)amino]ethylamino]-2H-1,2,4-triazine-3,5-dione
CID 55205068

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-octan-2-yl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-[(2S)-octan-2-yl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide (CID 136806615) is N-[(2S)-octan-2-yl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-[(2S)-octan-2-yl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-[(2S)-octan-2-yl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide is CCCCCC[C@H](C)NC(=O)c1n[nH]c(=O)[nH]1.
What is the InChIKey of N-[(2S)-octan-2-yl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide?
The InChIKey is WOZVOAHUJUJUNW-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H20N4O2/c1-3-4-5-6-7-8(2)12-10(16)9-13-11(17)15-14-9/h8H,3-7H2,1-2H3,(H,12,16)(H2,13,14,15,17)/t8-/m0/s1.
What are the key properties of N-[(2S)-octan-2-yl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide?
N-[(2S)-octan-2-yl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide has a molecular weight of 240.31 g/mol, XLogP of 1.19, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-octan-2-yl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 136806615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).