(1S)-N-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-1-(3-cyclopropylphenyl)ethanamine

C18H26N4 — CID 164641322

IUPAC(1S)-N-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-1-(3-cyclopropylphenyl)ethanamine
SMILESC[C@H](NCc1ncnn1C(C)(C)C)c1cccc(C2CC2)c1
InChIInChI=1S/C18H26N4/c1-13(15-6-5-7-16(10-15)14-8-9-14)19-11-17-20-12-21-22(17)18(2,3)4/h5-7,10,12-14,19H,8-9,11H2,1-4H3/t13-/m0/s1
InChIKeyMHFQELCLUYSKMV-ZDUSSCGKSA-N
MW298.43 g/mol
LogP3.76
Rot. Bonds5

About (1S)-N-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-1-(3-cyclopropylphenyl)ethanamine

(1S)-N-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-1-(3-cyclopropylphenyl)ethanamine (PubChem CID 164641322) has the molecular formula C18H26N4 and a molecular weight of 298.43 g/mol. Its IUPAC name is (1S)-N-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-1-(3-cyclopropylphenyl)ethanamine.

Molecular Properties

Compound Name(1S)-N-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-1-(3-cyclopropylphenyl)ethanamine
PubChem CID164641322
Molecular FormulaC18H26N4
Molecular Weight298.43 g/mol
Exact Mass298.22
IUPAC Name(1S)-N-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-1-(3-cyclopropylphenyl)ethanamine
SMILESC[C@H](NCc1ncnn1C(C)(C)C)c1cccc(C2CC2)c1
InChIInChI=1S/C18H26N4/c1-13(15-6-5-7-16(10-15)14-8-9-14)19-11-17-20-12-21-22(17)18(2,3)4/h5-7,10,12-14,19H,8-9,11H2,1-4H3/t13-/m0/s1
InChIKeyMHFQELCLUYSKMV-ZDUSSCGKSA-N
XLogP3.76
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-1-(3-cyclopropylphenyl)ethanamine?
The IUPAC name of (1S)-N-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-1-(3-cyclopropylphenyl)ethanamine (CID 164641322) is (1S)-N-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-1-(3-cyclopropylphenyl)ethanamine.
What is the SMILES notation for (1S)-N-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-1-(3-cyclopropylphenyl)ethanamine?
The canonical SMILES for (1S)-N-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-1-(3-cyclopropylphenyl)ethanamine is C[C@H](NCc1ncnn1C(C)(C)C)c1cccc(C2CC2)c1.
What is the InChIKey of (1S)-N-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-1-(3-cyclopropylphenyl)ethanamine?
The InChIKey is MHFQELCLUYSKMV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H26N4/c1-13(15-6-5-7-16(10-15)14-8-9-14)19-11-17-20-12-21-22(17)18(2,3)4/h5-7,10,12-14,19H,8-9,11H2,1-4H3/t13-/m0/s1.
What are the key properties of (1S)-N-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-1-(3-cyclopropylphenyl)ethanamine?
(1S)-N-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-1-(3-cyclopropylphenyl)ethanamine has a molecular weight of 298.43 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-1-(3-cyclopropylphenyl)ethanamine is sourced from PubChem (CID 164641322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).