(2S)-4-[2-[(S)-phenylsulfinyl]ethyl]-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholine

C17H24N4O2S — CID 98775051

IUPAC(2S)-4-[2-[(S)-phenylsulfinyl]ethyl]-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholine
SMILESCC(C)c1n[nH]c([C@@H]2CN(CC[S@](=O)c3ccccc3)CCO2)n1
InChIInChI=1S/C17H24N4O2S/c1-13(2)16-18-17(20-19-16)15-12-21(8-10-23-15)9-11-24(22)14-6-4-3-5-7-14/h3-7,13,15H,8-12H2,1-2H3,(H,18,19,20)/t15-,24-/m0/s1
InChIKeyHUBIJSBQKMBGHA-OWJWWREXSA-N
MW348.47 g/mol
LogP2.11
Rot. Bonds6

About (2S)-4-[2-[(S)-phenylsulfinyl]ethyl]-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholine

(2S)-4-[2-[(S)-phenylsulfinyl]ethyl]-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholine (PubChem CID 98775051) has the molecular formula C17H24N4O2S and a molecular weight of 348.47 g/mol. Its IUPAC name is (2S)-4-[2-[(S)-phenylsulfinyl]ethyl]-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholine.

Molecular Properties

Compound Name(2S)-4-[2-[(S)-phenylsulfinyl]ethyl]-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholine
PubChem CID98775051
Molecular FormulaC17H24N4O2S
Molecular Weight348.47 g/mol
Exact Mass348.16
IUPAC Name(2S)-4-[2-[(S)-phenylsulfinyl]ethyl]-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholine
SMILESCC(C)c1n[nH]c([C@@H]2CN(CC[S@](=O)c3ccccc3)CCO2)n1
InChIInChI=1S/C17H24N4O2S/c1-13(2)16-18-17(20-19-16)15-12-21(8-10-23-15)9-11-24(22)14-6-4-3-5-7-14/h3-7,13,15H,8-12H2,1-2H3,(H,18,19,20)/t15-,24-/m0/s1
InChIKeyHUBIJSBQKMBGHA-OWJWWREXSA-N
XLogP2.11
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(1-methylbenzimidazol-2-yl)methyl]-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholine
CID 71928079
(2R)-4-[(1-methylbenzimidazol-2-yl)methyl]-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholine
CID 96512374
(2R)-4-(imidazo[1,2-a]pyridin-2-ylmethyl)-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholine
CID 96512363
4-[(1-methylindol-3-yl)methyl]-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholine
CID 166305341
1,3-dimethyl-6-[[(2R)-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]methyl]pyrimidine-2,4-dione
CID 96512438
2-[(2S)-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]-N-pyridin-4-ylacetamide
CID 96510622
4-[1-(5-phenyl-1,3-oxazol-2-yl)ethyl]-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholine
CID 155948624
1-[2-[(2R)-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]ethyl]pyrazole-4-carbonitrile
CID 96512367
N-(5-methyl-1,2-oxazol-3-yl)-3-[(2S)-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]propanamide
CID 96512379
2-[(2S)-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]-N-pyridin-3-ylacetamide
CID 96510603
1-[2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]-3-pyridin-2-ylpropan-1-one
CID 71872857
4-[(1S)-1-[(2S)-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]ethyl]benzonitrile
CID 96512401

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[2-[(S)-phenylsulfinyl]ethyl]-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholine?
The IUPAC name of (2S)-4-[2-[(S)-phenylsulfinyl]ethyl]-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholine (CID 98775051) is (2S)-4-[2-[(S)-phenylsulfinyl]ethyl]-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholine.
What is the SMILES notation for (2S)-4-[2-[(S)-phenylsulfinyl]ethyl]-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholine?
The canonical SMILES for (2S)-4-[2-[(S)-phenylsulfinyl]ethyl]-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholine is CC(C)c1n[nH]c([C@@H]2CN(CC[S@](=O)c3ccccc3)CCO2)n1.
What is the InChIKey of (2S)-4-[2-[(S)-phenylsulfinyl]ethyl]-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholine?
The InChIKey is HUBIJSBQKMBGHA-OWJWWREXSA-N. The full InChI is InChI=1S/C17H24N4O2S/c1-13(2)16-18-17(20-19-16)15-12-21(8-10-23-15)9-11-24(22)14-6-4-3-5-7-14/h3-7,13,15H,8-12H2,1-2H3,(H,18,19,20)/t15-,24-/m0/s1.
What are the key properties of (2S)-4-[2-[(S)-phenylsulfinyl]ethyl]-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholine?
(2S)-4-[2-[(S)-phenylsulfinyl]ethyl]-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholine has a molecular weight of 348.47 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[2-[(S)-phenylsulfinyl]ethyl]-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholine is sourced from PubChem (CID 98775051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).