3-[[benzyl(2-hydroxybutyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one

C14H20N4O2 — CID 136768278

IUPAC3-[[benzyl(2-hydroxybutyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCCC(O)CN(Cc1ccccc1)Cc1n[nH]c(=O)[nH]1
InChIInChI=1S/C14H20N4O2/c1-2-12(19)9-18(8-11-6-4-3-5-7-11)10-13-15-14(20)17-16-13/h3-7,12,19H,2,8-10H2,1H3,(H2,15,16,17,20)
InChIKeyFTXXLTGHRZNHQH-UHFFFAOYSA-N
MW276.34 g/mol
LogP0.87
Rot. Bonds7

About 3-[[benzyl(2-hydroxybutyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one

3-[[benzyl(2-hydroxybutyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 136768278) has the molecular formula C14H20N4O2 and a molecular weight of 276.34 g/mol. Its IUPAC name is 3-[[benzyl(2-hydroxybutyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[[benzyl(2-hydroxybutyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID136768278
Molecular FormulaC14H20N4O2
Molecular Weight276.34 g/mol
Exact Mass276.16
IUPAC Name3-[[benzyl(2-hydroxybutyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCCC(O)CN(Cc1ccccc1)Cc1n[nH]c(=O)[nH]1
InChIInChI=1S/C14H20N4O2/c1-2-12(19)9-18(8-11-6-4-3-5-7-11)10-13-15-14(20)17-16-13/h3-7,12,19H,2,8-10H2,1H3,(H2,15,16,17,20)
InChIKeyFTXXLTGHRZNHQH-UHFFFAOYSA-N
XLogP0.87
TPSA85.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-(dibenzylamino)-2-fluoro-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]propanamide
CID 136556120
1-[benzyl-(3-fluoro-2-hydroxypropyl)amino]-3-fluoropropan-2-ol
CID 18985341
1-[3-aminopropyl(benzyl)amino]butan-2-ol
CID 107367330
1-[benzyl-[(E)-but-2-enyl]amino]butan-2-ol
CID 13219301
1-[benzyl(1H-indol-3-ylmethyl)amino]butan-2-ol
CID 71677029
(2R)-1-[benzyl-[2-(furan-2-yl)-2-hydroxyethyl]amino]butan-2-ol
CID 111970128
(2R)-1-[benzyl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]butan-2-ol
CID 7409827
(2S)-2-[(dibenzylamino)methyl]butan-1-ol
CID 102574363
4-[benzyl(ethyl)amino]butane-1,3-diol
CID 142177129
10-[[benzyl-(3-ethoxy-2-hydroxypropyl)amino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 46016158
(2R)-3-(dibenzylamino)-1,1,1-trifluoropropan-2-ol
CID 1488046
acetic acid;1,3-bis[bis(1H-benzimidazol-2-ylmethyl)amino]propan-2-ol;manganese
CID 91867985

Frequently Asked Questions

What is the IUPAC name of 3-[[benzyl(2-hydroxybutyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[[benzyl(2-hydroxybutyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one (CID 136768278) is 3-[[benzyl(2-hydroxybutyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[[benzyl(2-hydroxybutyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[[benzyl(2-hydroxybutyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one is CCC(O)CN(Cc1ccccc1)Cc1n[nH]c(=O)[nH]1.
What is the InChIKey of 3-[[benzyl(2-hydroxybutyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is FTXXLTGHRZNHQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O2/c1-2-12(19)9-18(8-11-6-4-3-5-7-11)10-13-15-14(20)17-16-13/h3-7,12,19H,2,8-10H2,1H3,(H2,15,16,17,20).
What are the key properties of 3-[[benzyl(2-hydroxybutyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[[benzyl(2-hydroxybutyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 276.34 g/mol, XLogP of 0.87, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[benzyl(2-hydroxybutyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 136768278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).