(1S)-1-[2-(cyclohexylmethyl)-5-(oxan-4-yl)-1,2,4-triazol-3-yl]-N-methylethanamine

C17H30N4O — CID 74235736

IUPAC(1S)-1-[2-(cyclohexylmethyl)-5-(oxan-4-yl)-1,2,4-triazol-3-yl]-N-methylethanamine
SMILESCN[C@@H](C)c1nc(C2CCOCC2)nn1CC1CCCCC1
InChIInChI=1S/C17H30N4O/c1-13(18-2)17-19-16(15-8-10-22-11-9-15)20-21(17)12-14-6-4-3-5-7-14/h13-15,18H,3-12H2,1-2H3/t13-/m0/s1
InChIKeyGHMTWEUNIKTFMU-ZDUSSCGKSA-N
MW306.45 g/mol
LogP3.03
Rot. Bonds5

About (1S)-1-[2-(cyclohexylmethyl)-5-(oxan-4-yl)-1,2,4-triazol-3-yl]-N-methylethanamine

(1S)-1-[2-(cyclohexylmethyl)-5-(oxan-4-yl)-1,2,4-triazol-3-yl]-N-methylethanamine (PubChem CID 74235736) has the molecular formula C17H30N4O and a molecular weight of 306.45 g/mol. Its IUPAC name is (1S)-1-[2-(cyclohexylmethyl)-5-(oxan-4-yl)-1,2,4-triazol-3-yl]-N-methylethanamine.

Molecular Properties

Compound Name(1S)-1-[2-(cyclohexylmethyl)-5-(oxan-4-yl)-1,2,4-triazol-3-yl]-N-methylethanamine
PubChem CID74235736
Molecular FormulaC17H30N4O
Molecular Weight306.45 g/mol
Exact Mass306.24
IUPAC Name(1S)-1-[2-(cyclohexylmethyl)-5-(oxan-4-yl)-1,2,4-triazol-3-yl]-N-methylethanamine
SMILESCN[C@@H](C)c1nc(C2CCOCC2)nn1CC1CCCCC1
InChIInChI=1S/C17H30N4O/c1-13(18-2)17-19-16(15-8-10-22-11-9-15)20-21(17)12-14-6-4-3-5-7-14/h13-15,18H,3-12H2,1-2H3/t13-/m0/s1
InChIKeyGHMTWEUNIKTFMU-ZDUSSCGKSA-N
XLogP3.03
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-(cyclohexylmethyl)-5-(oxan-4-yl)-1,2,4-triazol-3-yl]-N-methylethanamine?
The IUPAC name of (1S)-1-[2-(cyclohexylmethyl)-5-(oxan-4-yl)-1,2,4-triazol-3-yl]-N-methylethanamine (CID 74235736) is (1S)-1-[2-(cyclohexylmethyl)-5-(oxan-4-yl)-1,2,4-triazol-3-yl]-N-methylethanamine.
What is the SMILES notation for (1S)-1-[2-(cyclohexylmethyl)-5-(oxan-4-yl)-1,2,4-triazol-3-yl]-N-methylethanamine?
The canonical SMILES for (1S)-1-[2-(cyclohexylmethyl)-5-(oxan-4-yl)-1,2,4-triazol-3-yl]-N-methylethanamine is CN[C@@H](C)c1nc(C2CCOCC2)nn1CC1CCCCC1.
What is the InChIKey of (1S)-1-[2-(cyclohexylmethyl)-5-(oxan-4-yl)-1,2,4-triazol-3-yl]-N-methylethanamine?
The InChIKey is GHMTWEUNIKTFMU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H30N4O/c1-13(18-2)17-19-16(15-8-10-22-11-9-15)20-21(17)12-14-6-4-3-5-7-14/h13-15,18H,3-12H2,1-2H3/t13-/m0/s1.
What are the key properties of (1S)-1-[2-(cyclohexylmethyl)-5-(oxan-4-yl)-1,2,4-triazol-3-yl]-N-methylethanamine?
(1S)-1-[2-(cyclohexylmethyl)-5-(oxan-4-yl)-1,2,4-triazol-3-yl]-N-methylethanamine has a molecular weight of 306.45 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[2-(cyclohexylmethyl)-5-(oxan-4-yl)-1,2,4-triazol-3-yl]-N-methylethanamine is sourced from PubChem (CID 74235736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).