(2S)-4-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-(1,2,4-triazol-1-ylmethyl)morpholine

C12H17N5OS — CID 95610136

IUPAC(2S)-4-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-(1,2,4-triazol-1-ylmethyl)morpholine
SMILESCc1ncc(CN2CCO[C@H](Cn3cncn3)C2)s1
InChIInChI=1S/C12H17N5OS/c1-10-14-4-12(19-10)7-16-2-3-18-11(5-16)6-17-9-13-8-15-17/h4,8-9,11H,2-3,5-7H2,1H3/t11-/m0/s1
InChIKeyOUCQZAYIIWARGM-NSHDSACASA-N
MW279.37 g/mol
LogP0.94
Rot. Bonds4

About (2S)-4-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-(1,2,4-triazol-1-ylmethyl)morpholine

(2S)-4-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-(1,2,4-triazol-1-ylmethyl)morpholine (PubChem CID 95610136) has the molecular formula C12H17N5OS and a molecular weight of 279.37 g/mol. Its IUPAC name is (2S)-4-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-(1,2,4-triazol-1-ylmethyl)morpholine.

Molecular Properties

Compound Name(2S)-4-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-(1,2,4-triazol-1-ylmethyl)morpholine
PubChem CID95610136
Molecular FormulaC12H17N5OS
Molecular Weight279.37 g/mol
Exact Mass279.12
IUPAC Name(2S)-4-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-(1,2,4-triazol-1-ylmethyl)morpholine
SMILESCc1ncc(CN2CCO[C@H](Cn3cncn3)C2)s1
InChIInChI=1S/C12H17N5OS/c1-10-14-4-12(19-10)7-16-2-3-18-11(5-16)6-17-9-13-8-15-17/h4,8-9,11H,2-3,5-7H2,1H3/t11-/m0/s1
InChIKeyOUCQZAYIIWARGM-NSHDSACASA-N
XLogP0.94
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-(1,2,4-triazol-1-ylmethyl)morpholine?
The IUPAC name of (2S)-4-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-(1,2,4-triazol-1-ylmethyl)morpholine (CID 95610136) is (2S)-4-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-(1,2,4-triazol-1-ylmethyl)morpholine.
What is the SMILES notation for (2S)-4-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-(1,2,4-triazol-1-ylmethyl)morpholine?
The canonical SMILES for (2S)-4-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-(1,2,4-triazol-1-ylmethyl)morpholine is Cc1ncc(CN2CCO[C@H](Cn3cncn3)C2)s1.
What is the InChIKey of (2S)-4-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-(1,2,4-triazol-1-ylmethyl)morpholine?
The InChIKey is OUCQZAYIIWARGM-NSHDSACASA-N. The full InChI is InChI=1S/C12H17N5OS/c1-10-14-4-12(19-10)7-16-2-3-18-11(5-16)6-17-9-13-8-15-17/h4,8-9,11H,2-3,5-7H2,1H3/t11-/m0/s1.
What are the key properties of (2S)-4-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-(1,2,4-triazol-1-ylmethyl)morpholine?
(2S)-4-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-(1,2,4-triazol-1-ylmethyl)morpholine has a molecular weight of 279.37 g/mol, XLogP of 0.94, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-(1,2,4-triazol-1-ylmethyl)morpholine is sourced from PubChem (CID 95610136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).