(1S)-N-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-1-(2-methoxyphenyl)ethanamine

C16H22N4O — CID 97333335

IUPAC(1S)-N-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-1-(2-methoxyphenyl)ethanamine
SMILESCOc1ccccc1[C@H](C)NCc1nnc(C2CC2)n1C
InChIInChI=1S/C16H22N4O/c1-11(13-6-4-5-7-14(13)21-3)17-10-15-18-19-16(20(15)2)12-8-9-12/h4-7,11-12,17H,8-10H2,1-3H3/t11-/m0/s1
InChIKeyJKAIGSIZHGHAIU-NSHDSACASA-N
MW286.38 g/mol
LogP2.55
Rot. Bonds6

About (1S)-N-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-1-(2-methoxyphenyl)ethanamine

(1S)-N-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-1-(2-methoxyphenyl)ethanamine (PubChem CID 97333335) has the molecular formula C16H22N4O and a molecular weight of 286.38 g/mol. Its IUPAC name is (1S)-N-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-1-(2-methoxyphenyl)ethanamine.

Molecular Properties

Compound Name(1S)-N-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-1-(2-methoxyphenyl)ethanamine
PubChem CID97333335
Molecular FormulaC16H22N4O
Molecular Weight286.38 g/mol
Exact Mass286.18
IUPAC Name(1S)-N-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-1-(2-methoxyphenyl)ethanamine
SMILESCOc1ccccc1[C@H](C)NCc1nnc(C2CC2)n1C
InChIInChI=1S/C16H22N4O/c1-11(13-6-4-5-7-14(13)21-3)17-10-15-18-19-16(20(15)2)12-8-9-12/h4-7,11-12,17H,8-10H2,1-3H3/t11-/m0/s1
InChIKeyJKAIGSIZHGHAIU-NSHDSACASA-N
XLogP2.55
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S)-N-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-1-(2-methoxyphenyl)ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-1-(2-methoxyphenyl)ethanamine?
The IUPAC name of (1S)-N-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-1-(2-methoxyphenyl)ethanamine (CID 97333335) is (1S)-N-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-1-(2-methoxyphenyl)ethanamine.
What is the SMILES notation for (1S)-N-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-1-(2-methoxyphenyl)ethanamine?
The canonical SMILES for (1S)-N-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-1-(2-methoxyphenyl)ethanamine is COc1ccccc1[C@H](C)NCc1nnc(C2CC2)n1C.
What is the InChIKey of (1S)-N-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-1-(2-methoxyphenyl)ethanamine?
The InChIKey is JKAIGSIZHGHAIU-NSHDSACASA-N. The full InChI is InChI=1S/C16H22N4O/c1-11(13-6-4-5-7-14(13)21-3)17-10-15-18-19-16(20(15)2)12-8-9-12/h4-7,11-12,17H,8-10H2,1-3H3/t11-/m0/s1.
What are the key properties of (1S)-N-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-1-(2-methoxyphenyl)ethanamine?
(1S)-N-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-1-(2-methoxyphenyl)ethanamine has a molecular weight of 286.38 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-1-(2-methoxyphenyl)ethanamine is sourced from PubChem (CID 97333335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).