3-[[[(1S,2S)-2-(3-methylbutyl)cyclopentyl]amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one

C13H24N4O — CID 136731539

IUPAC3-[[[(1S,2S)-2-(3-methylbutyl)cyclopentyl]amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCC(C)CC[C@@H]1CCC[C@@H]1NCc1n[nH]c(=O)[nH]1
InChIInChI=1S/C13H24N4O/c1-9(2)6-7-10-4-3-5-11(10)14-8-12-15-13(18)17-16-12/h9-11,14H,3-8H2,1-2H3,(H2,15,16,17,18)/t10-,11-/m0/s1
InChIKeyTYRYFSPIMLFMQM-QWRGUYRKSA-N
MW252.36 g/mol
LogP1.79
Rot. Bonds6

About 3-[[[(1S,2S)-2-(3-methylbutyl)cyclopentyl]amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one

3-[[[(1S,2S)-2-(3-methylbutyl)cyclopentyl]amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 136731539) has the molecular formula C13H24N4O and a molecular weight of 252.36 g/mol. Its IUPAC name is 3-[[[(1S,2S)-2-(3-methylbutyl)cyclopentyl]amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[[[(1S,2S)-2-(3-methylbutyl)cyclopentyl]amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID136731539
Molecular FormulaC13H24N4O
Molecular Weight252.36 g/mol
Exact Mass252.20
IUPAC Name3-[[[(1S,2S)-2-(3-methylbutyl)cyclopentyl]amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCC(C)CC[C@@H]1CCC[C@@H]1NCc1n[nH]c(=O)[nH]1
InChIInChI=1S/C13H24N4O/c1-9(2)6-7-10-4-3-5-11(10)14-8-12-15-13(18)17-16-12/h9-11,14H,3-8H2,1-2H3,(H2,15,16,17,18)/t10-,11-/m0/s1
InChIKeyTYRYFSPIMLFMQM-QWRGUYRKSA-N
XLogP1.79
TPSA73.57 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 3-[[[(1S,2S)-2-(3-methylbutyl)cyclopentyl]amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one with MolForge

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Related Compounds

3-[[[2-(3-methylbutyl)cyclopentyl]amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136535974
3-[[[(1R,2R)-2-(3-methylbutyl)cyclopentyl]amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136731542
2-(3-methylbutyl)-N-propylcyclopentan-1-amine
CID 61381970
N-cyclopropyl-2-(3-methylbutyl)cyclopentan-1-amine
CID 115704595
3-(methylaminomethyl)-1,4-dihydro-1,2,4-triazol-5-one;hydrochloride
CID 135905243
4-[[2-(3-methylbutyl)cyclopentyl]amino]cyclohexane-1-carboxylic acid
CID 122031002
N-ethyl-2-[2-(3-methylbutylsulfonyl)ethyl]cyclopentan-1-amine
CID 107760245
3-[[[1-(cyclobutanecarbonyl)piperidin-4-yl]amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one;formic acid
CID 154913591
2-(4-fluorophenyl)-2-[[2-(3-methylbutyl)cyclopentyl]amino]acetamide
CID 86806928
N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]-4-pyrrolidin-1-ylpentanamide
CID 136607695
2-butyl-N-(1H-imidazol-2-ylmethyl)cyclopentan-1-amine;hydrochloride
CID 115618877
2-(cyclopropylmethylamino)-N-[2-(3-methylbutyl)cyclopentyl]acetamide
CID 119771682

Frequently Asked Questions

What is the IUPAC name of 3-[[[(1S,2S)-2-(3-methylbutyl)cyclopentyl]amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[[[(1S,2S)-2-(3-methylbutyl)cyclopentyl]amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one (CID 136731539) is 3-[[[(1S,2S)-2-(3-methylbutyl)cyclopentyl]amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[[[(1S,2S)-2-(3-methylbutyl)cyclopentyl]amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[[[(1S,2S)-2-(3-methylbutyl)cyclopentyl]amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one is CC(C)CC[C@@H]1CCC[C@@H]1NCc1n[nH]c(=O)[nH]1.
What is the InChIKey of 3-[[[(1S,2S)-2-(3-methylbutyl)cyclopentyl]amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is TYRYFSPIMLFMQM-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H24N4O/c1-9(2)6-7-10-4-3-5-11(10)14-8-12-15-13(18)17-16-12/h9-11,14H,3-8H2,1-2H3,(H2,15,16,17,18)/t10-,11-/m0/s1.
What are the key properties of 3-[[[(1S,2S)-2-(3-methylbutyl)cyclopentyl]amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[[[(1S,2S)-2-(3-methylbutyl)cyclopentyl]amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 252.36 g/mol, XLogP of 1.79, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(1S,2S)-2-(3-methylbutyl)cyclopentyl]amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 136731539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).