3-[(2S)-2-(aminomethyl)-4-methylpentyl]-1,4-dihydro-1,2,4-triazol-5-one

C9H18N4O — CID 136854710

IUPAC3-[(2S)-2-(aminomethyl)-4-methylpentyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCC(C)C[C@H](CN)Cc1n[nH]c(=O)[nH]1
InChIInChI=1S/C9H18N4O/c1-6(2)3-7(5-10)4-8-11-9(14)13-12-8/h6-7H,3-5,10H2,1-2H3,(H2,11,12,13,14)/t7-/m0/s1
InChIKeyVTWCIBXCCWMZMG-ZETCQYMHSA-N
MW198.27 g/mol
LogP0.26
Rot. Bonds5

About 3-[(2S)-2-(aminomethyl)-4-methylpentyl]-1,4-dihydro-1,2,4-triazol-5-one

3-[(2S)-2-(aminomethyl)-4-methylpentyl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 136854710) has the molecular formula C9H18N4O and a molecular weight of 198.27 g/mol. Its IUPAC name is 3-[(2S)-2-(aminomethyl)-4-methylpentyl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(2S)-2-(aminomethyl)-4-methylpentyl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID136854710
Molecular FormulaC9H18N4O
Molecular Weight198.27 g/mol
Exact Mass198.15
IUPAC Name3-[(2S)-2-(aminomethyl)-4-methylpentyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCC(C)C[C@H](CN)Cc1n[nH]c(=O)[nH]1
InChIInChI=1S/C9H18N4O/c1-6(2)3-7(5-10)4-8-11-9(14)13-12-8/h6-7H,3-5,10H2,1-2H3,(H2,11,12,13,14)/t7-/m0/s1
InChIKeyVTWCIBXCCWMZMG-ZETCQYMHSA-N
XLogP0.26
TPSA87.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 50.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-cyclopentyl-1H-1,2,4-triazol-5(4H)-one
CID 136197531
3-(3-Methylhexan-3-yl)-1,4-dihydro-1,2,4-triazol-5-one
CID 143451072
3-Tetradecan-7-yl-1,4-dihydro-1,2,4-triazol-5-one
CID 146209514
3-(Cyclopentylmethyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 155017924
3-Octan-2-yl-1,4-dihydro-1,2,4-triazol-5-one
CID 155019768
3-[4-(aminomethyl)cyclohexyl]-4-methyl-1H-1,2,4-triazol-5-one
CID 102655313
3-(2-Piperidin-4-ylethyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 135965367
3-[3-(2-Aminoethyl)-4,4-dimethylpentyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136011122
3-[3-(2-Aminoethyl)-4-methylpentyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136011123
3-(5-Amino-3-methylpentyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 136011127
3-[Amino(cyclohexyl)methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136041559
3-(6-Aminohexyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 136041578

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-(aminomethyl)-4-methylpentyl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[(2S)-2-(aminomethyl)-4-methylpentyl]-1,4-dihydro-1,2,4-triazol-5-one (CID 136854710) is 3-[(2S)-2-(aminomethyl)-4-methylpentyl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(2S)-2-(aminomethyl)-4-methylpentyl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(2S)-2-(aminomethyl)-4-methylpentyl]-1,4-dihydro-1,2,4-triazol-5-one is CC(C)C[C@H](CN)Cc1n[nH]c(=O)[nH]1.
What is the InChIKey of 3-[(2S)-2-(aminomethyl)-4-methylpentyl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is VTWCIBXCCWMZMG-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H18N4O/c1-6(2)3-7(5-10)4-8-11-9(14)13-12-8/h6-7H,3-5,10H2,1-2H3,(H2,11,12,13,14)/t7-/m0/s1.
What are the key properties of 3-[(2S)-2-(aminomethyl)-4-methylpentyl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[(2S)-2-(aminomethyl)-4-methylpentyl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 198.27 g/mol, XLogP of 0.26, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-(aminomethyl)-4-methylpentyl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 136854710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).