N-methyl-N-[2-[5-methyl-1-(1-phenylethyl)triazol-4-yl]ethyl]prop-2-yn-1-amine

C17H22N4 — CID 155549619

IUPACN-methyl-N-[2-[5-methyl-1-(1-phenylethyl)triazol-4-yl]ethyl]prop-2-yn-1-amine
SMILESC#CCN(C)CCc1nnn(C(C)c2ccccc2)c1C
InChIInChI=1S/C17H22N4/c1-5-12-20(4)13-11-17-15(3)21(19-18-17)14(2)16-9-7-6-8-10-16/h1,6-10,14H,11-13H2,2-4H3
InChIKeyRHIHTGOLEURFEF-UHFFFAOYSA-N
MW282.39 g/mol
LogP2.30
Rot. Bonds6

About N-methyl-N-[2-[5-methyl-1-(1-phenylethyl)triazol-4-yl]ethyl]prop-2-yn-1-amine

N-methyl-N-[2-[5-methyl-1-(1-phenylethyl)triazol-4-yl]ethyl]prop-2-yn-1-amine (PubChem CID 155549619) has the molecular formula C17H22N4 and a molecular weight of 282.39 g/mol. Its IUPAC name is N-methyl-N-[2-[5-methyl-1-(1-phenylethyl)triazol-4-yl]ethyl]prop-2-yn-1-amine.

Molecular Properties

Compound NameN-methyl-N-[2-[5-methyl-1-(1-phenylethyl)triazol-4-yl]ethyl]prop-2-yn-1-amine
PubChem CID155549619
Molecular FormulaC17H22N4
Molecular Weight282.39 g/mol
Exact Mass282.18
IUPAC NameN-methyl-N-[2-[5-methyl-1-(1-phenylethyl)triazol-4-yl]ethyl]prop-2-yn-1-amine
SMILESC#CCN(C)CCc1nnn(C(C)c2ccccc2)c1C
InChIInChI=1S/C17H22N4/c1-5-12-20(4)13-11-17-15(3)21(19-18-17)14(2)16-9-7-6-8-10-16/h1,6-10,14H,11-13H2,2-4H3
InChIKeyRHIHTGOLEURFEF-UHFFFAOYSA-N
XLogP2.30
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[2-[5-methyl-1-(1-phenylethyl)triazol-4-yl]ethyl]prop-2-yn-1-amine?
The IUPAC name of N-methyl-N-[2-[5-methyl-1-(1-phenylethyl)triazol-4-yl]ethyl]prop-2-yn-1-amine (CID 155549619) is N-methyl-N-[2-[5-methyl-1-(1-phenylethyl)triazol-4-yl]ethyl]prop-2-yn-1-amine.
What is the SMILES notation for N-methyl-N-[2-[5-methyl-1-(1-phenylethyl)triazol-4-yl]ethyl]prop-2-yn-1-amine?
The canonical SMILES for N-methyl-N-[2-[5-methyl-1-(1-phenylethyl)triazol-4-yl]ethyl]prop-2-yn-1-amine is C#CCN(C)CCc1nnn(C(C)c2ccccc2)c1C.
What is the InChIKey of N-methyl-N-[2-[5-methyl-1-(1-phenylethyl)triazol-4-yl]ethyl]prop-2-yn-1-amine?
The InChIKey is RHIHTGOLEURFEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4/c1-5-12-20(4)13-11-17-15(3)21(19-18-17)14(2)16-9-7-6-8-10-16/h1,6-10,14H,11-13H2,2-4H3.
What are the key properties of N-methyl-N-[2-[5-methyl-1-(1-phenylethyl)triazol-4-yl]ethyl]prop-2-yn-1-amine?
N-methyl-N-[2-[5-methyl-1-(1-phenylethyl)triazol-4-yl]ethyl]prop-2-yn-1-amine has a molecular weight of 282.39 g/mol, XLogP of 2.30, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[2-[5-methyl-1-(1-phenylethyl)triazol-4-yl]ethyl]prop-2-yn-1-amine is sourced from PubChem (CID 155549619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).