3-(2-amino-4,4-dimethylpentyl)-1,4-dihydro-1,2,4-triazol-5-one

C9H18N4O — CID 136952845

IUPAC3-(2-amino-4,4-dimethylpentyl)-1,4-dihydro-1,2,4-triazol-5-one
SMILESCC(C)(C)CC(N)Cc1n[nH]c(=O)[nH]1
InChIInChI=1S/C9H18N4O/c1-9(2,3)5-6(10)4-7-11-8(14)13-12-7/h6H,4-5,10H2,1-3H3,(H2,11,12,13,14)
InChIKeySEVUYMUKOHRLAV-UHFFFAOYSA-N
MW198.27 g/mol
LogP0.40
Rot. Bonds3

About 3-(2-amino-4,4-dimethylpentyl)-1,4-dihydro-1,2,4-triazol-5-one

3-(2-amino-4,4-dimethylpentyl)-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 136952845) has the molecular formula C9H18N4O and a molecular weight of 198.27 g/mol. Its IUPAC name is 3-(2-amino-4,4-dimethylpentyl)-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(2-amino-4,4-dimethylpentyl)-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID136952845
Molecular FormulaC9H18N4O
Molecular Weight198.27 g/mol
Exact Mass198.15
IUPAC Name3-(2-amino-4,4-dimethylpentyl)-1,4-dihydro-1,2,4-triazol-5-one
SMILESCC(C)(C)CC(N)Cc1n[nH]c(=O)[nH]1
InChIInChI=1S/C9H18N4O/c1-9(2,3)5-6(10)4-7-11-8(14)13-12-7/h6H,4-5,10H2,1-3H3,(H2,11,12,13,14)
InChIKeySEVUYMUKOHRLAV-UHFFFAOYSA-N
XLogP0.40
TPSA87.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-(4,4-dimethylpentan-2-ylamino)ethyl]-4-methyl-1H-1,2,4-triazol-5-one
CID 131892974
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-(1-Amino-2,2-dimethylpropyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 136041570
3-(1-Amino-3-methylbutyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 136041657
3-(5-Amino-3-ethylpentyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 136093758
3-(3-Aminobutyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 136108575
3-(4-Propylpiperidin-4-yl)-1,4-dihydro-1,2,4-triazol-5-one
CID 136108638
3-[[1-(Aminomethyl)cyclohexyl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136116141
3-[3-(2-Aminoethyl)hexyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136181482
3-(3-Ethylpiperidin-3-yl)-1,4-dihydro-1,2,4-triazol-5-one
CID 136186542

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-4,4-dimethylpentyl)-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-(2-amino-4,4-dimethylpentyl)-1,4-dihydro-1,2,4-triazol-5-one (CID 136952845) is 3-(2-amino-4,4-dimethylpentyl)-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(2-amino-4,4-dimethylpentyl)-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-(2-amino-4,4-dimethylpentyl)-1,4-dihydro-1,2,4-triazol-5-one is CC(C)(C)CC(N)Cc1n[nH]c(=O)[nH]1.
What is the InChIKey of 3-(2-amino-4,4-dimethylpentyl)-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is SEVUYMUKOHRLAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4O/c1-9(2,3)5-6(10)4-7-11-8(14)13-12-7/h6H,4-5,10H2,1-3H3,(H2,11,12,13,14).
What are the key properties of 3-(2-amino-4,4-dimethylpentyl)-1,4-dihydro-1,2,4-triazol-5-one?
3-(2-amino-4,4-dimethylpentyl)-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 198.27 g/mol, XLogP of 0.40, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-4,4-dimethylpentyl)-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 136952845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).