N,N-bis[(1-ethyltriazol-4-yl)methyl]prop-2-yn-1-amine

C13H19N7 — CID 122233400

IUPACN,N-bis[(1-ethyltriazol-4-yl)methyl]prop-2-yn-1-amine
SMILESC#CCN(Cc1cn(CC)nn1)Cc1cn(CC)nn1
InChIInChI=1S/C13H19N7/c1-4-7-18(8-12-10-19(5-2)16-14-12)9-13-11-20(6-3)17-15-13/h1,10-11H,5-9H2,2-3H3
InChIKeyNGYATILOIJFCAA-UHFFFAOYSA-N
MW273.34 g/mol
LogP0.54
Rot. Bonds7

About N,N-bis[(1-ethyltriazol-4-yl)methyl]prop-2-yn-1-amine

N,N-bis[(1-ethyltriazol-4-yl)methyl]prop-2-yn-1-amine (PubChem CID 122233400) has the molecular formula C13H19N7 and a molecular weight of 273.34 g/mol. Its IUPAC name is N,N-bis[(1-ethyltriazol-4-yl)methyl]prop-2-yn-1-amine.

Molecular Properties

Compound NameN,N-bis[(1-ethyltriazol-4-yl)methyl]prop-2-yn-1-amine
PubChem CID122233400
Molecular FormulaC13H19N7
Molecular Weight273.34 g/mol
Exact Mass273.17
IUPAC NameN,N-bis[(1-ethyltriazol-4-yl)methyl]prop-2-yn-1-amine
SMILESC#CCN(Cc1cn(CC)nn1)Cc1cn(CC)nn1
InChIInChI=1S/C13H19N7/c1-4-7-18(8-12-10-19(5-2)16-14-12)9-13-11-20(6-3)17-15-13/h1,10-11H,5-9H2,2-3H3
InChIKeyNGYATILOIJFCAA-UHFFFAOYSA-N
XLogP0.54
TPSA64.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N,N-bis[(1-benzyltriazol-4-yl)methyl]prop-2-yn-1-amine
CID 102139367
bis(1,4-diethyltriazole);ethane
CID 160569546
4-(bromomethyl)-1-ethyltriazole
CID 62400485
3-[4-[[prop-2-ynyl-[3-tri(propan-2-yl)silylprop-2-ynyl]amino]methyl]triazol-1-yl]propan-1-amine
CID 142712833
N-butyl-N-prop-2-ynylbutan-1-amine;N-butyl-N-[[1-(pyren-4-ylmethyl)triazol-4-yl]methyl]butan-1-amine
CID 158341015
N,N-bis[(1-benzyltriazol-4-yl)methyl]propan-1-amine
CID 118387790
1-ethyl-4-(sulfanyloxymethyl)triazole
CID 177230256
1-ethyl-4-(2-propoxyethyl)triazole
CID 162703060
1-(1-ethyltriazol-4-yl)-2-methylpropan-2-amine
CID 84765468
(2S)-1-(1-ethyltriazol-4-yl)propan-2-amine
CID 125458566
2-[4-[(dimethylamino)methyl]triazol-1-yl]-N,N-bis[2-[4-[(dimethylamino)methyl]triazol-1-yl]ethyl]ethanamine
CID 139251714
1-ethyl-4-methyltriazole
CID 58612101

Frequently Asked Questions

What is the IUPAC name of N,N-bis[(1-ethyltriazol-4-yl)methyl]prop-2-yn-1-amine?
The IUPAC name of N,N-bis[(1-ethyltriazol-4-yl)methyl]prop-2-yn-1-amine (CID 122233400) is N,N-bis[(1-ethyltriazol-4-yl)methyl]prop-2-yn-1-amine.
What is the SMILES notation for N,N-bis[(1-ethyltriazol-4-yl)methyl]prop-2-yn-1-amine?
The canonical SMILES for N,N-bis[(1-ethyltriazol-4-yl)methyl]prop-2-yn-1-amine is C#CCN(Cc1cn(CC)nn1)Cc1cn(CC)nn1.
What is the InChIKey of N,N-bis[(1-ethyltriazol-4-yl)methyl]prop-2-yn-1-amine?
The InChIKey is NGYATILOIJFCAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N7/c1-4-7-18(8-12-10-19(5-2)16-14-12)9-13-11-20(6-3)17-15-13/h1,10-11H,5-9H2,2-3H3.
What are the key properties of N,N-bis[(1-ethyltriazol-4-yl)methyl]prop-2-yn-1-amine?
N,N-bis[(1-ethyltriazol-4-yl)methyl]prop-2-yn-1-amine has a molecular weight of 273.34 g/mol, XLogP of 0.54, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis[(1-ethyltriazol-4-yl)methyl]prop-2-yn-1-amine is sourced from PubChem (CID 122233400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).