(2S)-4-[(2-chlorophenyl)methyl]-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]morpholine

C21H23ClN4OS — CID 8523033

IUPAC(2S)-4-[(2-chlorophenyl)methyl]-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]morpholine
SMILESCn1c(SC[C@@H]2CN(Cc3ccccc3Cl)CCO2)nnc1-c1ccccc1
InChIInChI=1S/C21H23ClN4OS/c1-25-20(16-7-3-2-4-8-16)23-24-21(25)28-15-18-14-26(11-12-27-18)13-17-9-5-6-10-19(17)22/h2-10,18H,11-15H2,1H3/t18-/m0/s1
InChIKeyXFQYPBUBEVBHPV-SFHVURJKSA-N
MW414.96 g/mol
LogP4.13
Rot. Bonds6

About (2S)-4-[(2-chlorophenyl)methyl]-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]morpholine

(2S)-4-[(2-chlorophenyl)methyl]-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]morpholine (PubChem CID 8523033) has the molecular formula C21H23ClN4OS and a molecular weight of 414.96 g/mol. Its IUPAC name is (2S)-4-[(2-chlorophenyl)methyl]-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]morpholine.

Molecular Properties

Compound Name(2S)-4-[(2-chlorophenyl)methyl]-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]morpholine
PubChem CID8523033
Molecular FormulaC21H23ClN4OS
Molecular Weight414.96 g/mol
Exact Mass414.13
IUPAC Name(2S)-4-[(2-chlorophenyl)methyl]-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]morpholine
SMILESCn1c(SC[C@@H]2CN(Cc3ccccc3Cl)CCO2)nnc1-c1ccccc1
InChIInChI=1S/C21H23ClN4OS/c1-25-20(16-7-3-2-4-8-16)23-24-21(25)28-15-18-14-26(11-12-27-18)13-17-9-5-6-10-19(17)22/h2-10,18H,11-15H2,1H3/t18-/m0/s1
InChIKeyXFQYPBUBEVBHPV-SFHVURJKSA-N
XLogP4.13
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.96
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2S)-4-[(2-chlorophenyl)methyl]-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]morpholine with MolForge

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Related Compounds

(2R)-4-[(2-chlorophenyl)methyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]morpholine
CID 9373218
(2S)-4-[(2-chlorophenyl)methyl]-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]morpholine
CID 9464756
(2S)-4-[(2-chlorophenyl)methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)morpholine
CID 9373413
(2R)-4-[(2-chlorophenyl)methyl]-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]morpholine
CID 26624466
(2R)-4-[(2-chlorophenyl)methyl]-2-[(1-cyclopentyltetrazol-5-yl)sulfanylmethyl]morpholine
CID 25482533
(2R)-4-benzyl-2-[(1-methyl-5-phenylimidazol-2-yl)sulfanylmethyl]morpholine
CID 25499114
1-[(2R)-4-[(2-chlorophenyl)methyl]morpholin-2-yl]-N,N-dimethylmethanamine
CID 125143071
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-[(2-chlorophenyl)methyl]morpholine
CID 17439346
2-benzyl-4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]morpholine
CID 126784932
(2R)-2-(2-chlorophenyl)-4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]morpholine
CID 98448962
3-(2-chlorophenyl)-5-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-4-methyl-1,2,4-triazole
CID 7690448
methyl 2-[(2R)-4-[(2-chlorophenyl)methyl]morpholin-2-yl]acetate
CID 97062552

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(2-chlorophenyl)methyl]-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]morpholine?
The IUPAC name of (2S)-4-[(2-chlorophenyl)methyl]-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]morpholine (CID 8523033) is (2S)-4-[(2-chlorophenyl)methyl]-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]morpholine.
What is the SMILES notation for (2S)-4-[(2-chlorophenyl)methyl]-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]morpholine?
The canonical SMILES for (2S)-4-[(2-chlorophenyl)methyl]-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]morpholine is Cn1c(SC[C@@H]2CN(Cc3ccccc3Cl)CCO2)nnc1-c1ccccc1.
What is the InChIKey of (2S)-4-[(2-chlorophenyl)methyl]-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]morpholine?
The InChIKey is XFQYPBUBEVBHPV-SFHVURJKSA-N. The full InChI is InChI=1S/C21H23ClN4OS/c1-25-20(16-7-3-2-4-8-16)23-24-21(25)28-15-18-14-26(11-12-27-18)13-17-9-5-6-10-19(17)22/h2-10,18H,11-15H2,1H3/t18-/m0/s1.
What are the key properties of (2S)-4-[(2-chlorophenyl)methyl]-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]morpholine?
(2S)-4-[(2-chlorophenyl)methyl]-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]morpholine has a molecular weight of 414.96 g/mol, XLogP of 4.13, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(2-chlorophenyl)methyl]-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]morpholine is sourced from PubChem (CID 8523033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).