N-ethyl-3-(4-methyl-1,2,4-triazol-3-yl)prop-2-yn-1-amine

C8H12N4 — CID 127004782

IUPACN-ethyl-3-(4-methyl-1,2,4-triazol-3-yl)prop-2-yn-1-amine
SMILESCCNCC#Cc1nncn1C
InChIInChI=1S/C8H12N4/c1-3-9-6-4-5-8-11-10-7-12(8)2/h7,9H,3,6H2,1-2H3
InChIKeyUHVRGCBWKGWCLP-UHFFFAOYSA-N
MW164.21 g/mol
LogP-0.22
Rot. Bonds2

About N-ethyl-3-(4-methyl-1,2,4-triazol-3-yl)prop-2-yn-1-amine

N-ethyl-3-(4-methyl-1,2,4-triazol-3-yl)prop-2-yn-1-amine (PubChem CID 127004782) has the molecular formula C8H12N4 and a molecular weight of 164.21 g/mol. Its IUPAC name is N-ethyl-3-(4-methyl-1,2,4-triazol-3-yl)prop-2-yn-1-amine.

Molecular Properties

Compound NameN-ethyl-3-(4-methyl-1,2,4-triazol-3-yl)prop-2-yn-1-amine
PubChem CID127004782
Molecular FormulaC8H12N4
Molecular Weight164.21 g/mol
Exact Mass164.11
IUPAC NameN-ethyl-3-(4-methyl-1,2,4-triazol-3-yl)prop-2-yn-1-amine
SMILESCCNCC#Cc1nncn1C
InChIInChI=1S/C8H12N4/c1-3-9-6-4-5-8-11-10-7-12(8)2/h7,9H,3,6H2,1-2H3
InChIKeyUHVRGCBWKGWCLP-UHFFFAOYSA-N
XLogP-0.22
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.21
LogP ≤ 5-0.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-methyl-1,2,4-triazol-3-yl)methyl]but-2-yn-1-amine
CID 62310554
3-(5-bromo-3-methyltriazol-4-yl)-N-ethylprop-2-yn-1-amine
CID 106463137
2-(ethylamino)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]ethanesulfonamide
CID 62118702
1-ethyl-3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]thiourea
CID 116508555
3-ethylsulfanyl-4-methyl-1,2,4-triazole
CID 5151328
N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2-pyrazol-1-ylethanamine
CID 62118264
6-ethyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole
CID 177227339
N',N'-diethyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]ethane-1,2-diamine
CID 62116960
(4-methyl-1,2,4-triazol-3-yl)methylhydrazine
CID 130979305
3-(2-isocyanatoethyl)-4-methyl-1,2,4-triazole
CID 63330175
3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]propanenitrile
CID 62117721
2-methylidene-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]butan-1-amine
CID 66044024

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-(4-methyl-1,2,4-triazol-3-yl)prop-2-yn-1-amine?
The IUPAC name of N-ethyl-3-(4-methyl-1,2,4-triazol-3-yl)prop-2-yn-1-amine (CID 127004782) is N-ethyl-3-(4-methyl-1,2,4-triazol-3-yl)prop-2-yn-1-amine.
What is the SMILES notation for N-ethyl-3-(4-methyl-1,2,4-triazol-3-yl)prop-2-yn-1-amine?
The canonical SMILES for N-ethyl-3-(4-methyl-1,2,4-triazol-3-yl)prop-2-yn-1-amine is CCNCC#Cc1nncn1C.
What is the InChIKey of N-ethyl-3-(4-methyl-1,2,4-triazol-3-yl)prop-2-yn-1-amine?
The InChIKey is UHVRGCBWKGWCLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4/c1-3-9-6-4-5-8-11-10-7-12(8)2/h7,9H,3,6H2,1-2H3.
What are the key properties of N-ethyl-3-(4-methyl-1,2,4-triazol-3-yl)prop-2-yn-1-amine?
N-ethyl-3-(4-methyl-1,2,4-triazol-3-yl)prop-2-yn-1-amine has a molecular weight of 164.21 g/mol, XLogP of -0.22, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-(4-methyl-1,2,4-triazol-3-yl)prop-2-yn-1-amine is sourced from PubChem (CID 127004782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).