(2S)-2-(3-tert-butyl-1H-1,2,4-triazol-5-yl)-4-[(1S)-cyclohex-2-en-1-yl]morpholine

C16H26N4O — CID 100837697

IUPAC(2S)-2-(3-tert-butyl-1H-1,2,4-triazol-5-yl)-4-[(1S)-cyclohex-2-en-1-yl]morpholine
SMILESCC(C)(C)c1n[nH]c([C@@H]2CN([C@@H]3C=CCCC3)CCO2)n1
InChIInChI=1S/C16H26N4O/c1-16(2,3)15-17-14(18-19-15)13-11-20(9-10-21-13)12-7-5-4-6-8-12/h5,7,12-13H,4,6,8-11H2,1-3H3,(H,17,18,19)/t12-,13+/m1/s1
InChIKeyKEEHNDSADKQOTQ-OLZOCXBDSA-N
MW290.41 g/mol
LogP2.58
Rot. Bonds2

About (2S)-2-(3-tert-butyl-1H-1,2,4-triazol-5-yl)-4-[(1S)-cyclohex-2-en-1-yl]morpholine

(2S)-2-(3-tert-butyl-1H-1,2,4-triazol-5-yl)-4-[(1S)-cyclohex-2-en-1-yl]morpholine (PubChem CID 100837697) has the molecular formula C16H26N4O and a molecular weight of 290.41 g/mol. Its IUPAC name is (2S)-2-(3-tert-butyl-1H-1,2,4-triazol-5-yl)-4-[(1S)-cyclohex-2-en-1-yl]morpholine.

Molecular Properties

Compound Name(2S)-2-(3-tert-butyl-1H-1,2,4-triazol-5-yl)-4-[(1S)-cyclohex-2-en-1-yl]morpholine
PubChem CID100837697
Molecular FormulaC16H26N4O
Molecular Weight290.41 g/mol
Exact Mass290.21
IUPAC Name(2S)-2-(3-tert-butyl-1H-1,2,4-triazol-5-yl)-4-[(1S)-cyclohex-2-en-1-yl]morpholine
SMILESCC(C)(C)c1n[nH]c([C@@H]2CN([C@@H]3C=CCCC3)CCO2)n1
InChIInChI=1S/C16H26N4O/c1-16(2,3)15-17-14(18-19-15)13-11-20(9-10-21-13)12-7-5-4-6-8-12/h5,7,12-13H,4,6,8-11H2,1-3H3,(H,17,18,19)/t12-,13+/m1/s1
InChIKeyKEEHNDSADKQOTQ-OLZOCXBDSA-N
XLogP2.58
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-2-(3-tert-butyl-1H-1,2,4-triazol-5-yl)-4-[(1S)-cyclohex-2-en-1-yl]morpholine 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 (2S)-2-(3-tert-butyl-1H-1,2,4-triazol-5-yl)-4-[(1S)-cyclohex-2-en-1-yl]morpholine?
The IUPAC name of (2S)-2-(3-tert-butyl-1H-1,2,4-triazol-5-yl)-4-[(1S)-cyclohex-2-en-1-yl]morpholine (CID 100837697) is (2S)-2-(3-tert-butyl-1H-1,2,4-triazol-5-yl)-4-[(1S)-cyclohex-2-en-1-yl]morpholine.
What is the SMILES notation for (2S)-2-(3-tert-butyl-1H-1,2,4-triazol-5-yl)-4-[(1S)-cyclohex-2-en-1-yl]morpholine?
The canonical SMILES for (2S)-2-(3-tert-butyl-1H-1,2,4-triazol-5-yl)-4-[(1S)-cyclohex-2-en-1-yl]morpholine is CC(C)(C)c1n[nH]c([C@@H]2CN([C@@H]3C=CCCC3)CCO2)n1.
What is the InChIKey of (2S)-2-(3-tert-butyl-1H-1,2,4-triazol-5-yl)-4-[(1S)-cyclohex-2-en-1-yl]morpholine?
The InChIKey is KEEHNDSADKQOTQ-OLZOCXBDSA-N. The full InChI is InChI=1S/C16H26N4O/c1-16(2,3)15-17-14(18-19-15)13-11-20(9-10-21-13)12-7-5-4-6-8-12/h5,7,12-13H,4,6,8-11H2,1-3H3,(H,17,18,19)/t12-,13+/m1/s1.
What are the key properties of (2S)-2-(3-tert-butyl-1H-1,2,4-triazol-5-yl)-4-[(1S)-cyclohex-2-en-1-yl]morpholine?
(2S)-2-(3-tert-butyl-1H-1,2,4-triazol-5-yl)-4-[(1S)-cyclohex-2-en-1-yl]morpholine has a molecular weight of 290.41 g/mol, XLogP of 2.58, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-tert-butyl-1H-1,2,4-triazol-5-yl)-4-[(1S)-cyclohex-2-en-1-yl]morpholine is sourced from PubChem (CID 100837697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).