(2S)-4-[(2-chlorophenyl)methyl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]morpholin-4-ium

C21H24ClN4OS+ — CID 8529095

IUPAC(2S)-4-[(2-chlorophenyl)methyl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]morpholin-4-ium
SMILESCc1ccc(-c2nc(SC[C@@H]3C[NH+](Cc4ccccc4Cl)CCO3)n[nH]2)cc1
InChIInChI=1S/C21H23ClN4OS/c1-15-6-8-16(9-7-15)20-23-21(25-24-20)28-14-18-13-26(10-11-27-18)12-17-4-2-3-5-19(17)22/h2-9,18H,10-14H2,1H3,(H,23,24,25)/p+1/t18-/m0/s1
InChIKeyHFGFANMIDJNTMI-SFHVURJKSA-O
MW415.97 g/mol
LogP3.01
Rot. Bonds6

About (2S)-4-[(2-chlorophenyl)methyl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]morpholin-4-ium

(2S)-4-[(2-chlorophenyl)methyl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]morpholin-4-ium (PubChem CID 8529095) has the molecular formula C21H24ClN4OS+ and a molecular weight of 415.97 g/mol. Its IUPAC name is (2S)-4-[(2-chlorophenyl)methyl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]morpholin-4-ium.

Molecular Properties

Compound Name(2S)-4-[(2-chlorophenyl)methyl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]morpholin-4-ium
PubChem CID8529095
Molecular FormulaC21H24ClN4OS+
Molecular Weight415.97 g/mol
Exact Mass415.14
IUPAC Name(2S)-4-[(2-chlorophenyl)methyl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]morpholin-4-ium
SMILESCc1ccc(-c2nc(SC[C@@H]3C[NH+](Cc4ccccc4Cl)CCO3)n[nH]2)cc1
InChIInChI=1S/C21H23ClN4OS/c1-15-6-8-16(9-7-15)20-23-21(25-24-20)28-14-18-13-26(10-11-27-18)12-17-4-2-3-5-19(17)22/h2-9,18H,10-14H2,1H3,(H,23,24,25)/p+1/t18-/m0/s1
InChIKeyHFGFANMIDJNTMI-SFHVURJKSA-O
XLogP3.01
TPSA55.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.97
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-4-[(2-chlorophenyl)methyl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]morpholin-4-ium with MolForge

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Related Compounds

(2R)-4-[(2-chlorophenyl)methyl]-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]morpholin-4-ium
CID 8528983
3-[(2-chlorophenyl)methylsulfanyl]-5-(4-methylphenyl)-1H-1,2,4-triazole
CID 5030402
5-(4-chlorophenyl)-3-(oxan-2-ylmethylsulfanyl)-1H-1,2,4-triazole
CID 47096485
3-[(2-chlorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole
CID 877303
(2S)-N-[(2-chlorophenyl)methyl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8554176
4-[3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]pyridine
CID 2223773
3-methyl-5-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 31488393
(2R)-4-benzyl-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]morpholin-4-ium
CID 2567256
5-(4-methylphenyl)-3-(2-phenoxyethylsulfanyl)-1H-1,2,4-triazole
CID 7557018
5-[(4-chloro-3-methylphenoxy)methyl]-3-[[(4S)-1,3-dioxan-4-yl]methylsulfanyl]-1H-1,2,4-triazole
CID 7878935
5-(4-methylphenyl)-3-(3-phenoxypropylsulfanyl)-1H-1,2,4-triazole
CID 8951172
5-(2-chlorophenyl)-3-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 24661635

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(2-chlorophenyl)methyl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]morpholin-4-ium?
The IUPAC name of (2S)-4-[(2-chlorophenyl)methyl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]morpholin-4-ium (CID 8529095) is (2S)-4-[(2-chlorophenyl)methyl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]morpholin-4-ium.
What is the SMILES notation for (2S)-4-[(2-chlorophenyl)methyl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]morpholin-4-ium?
The canonical SMILES for (2S)-4-[(2-chlorophenyl)methyl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]morpholin-4-ium is Cc1ccc(-c2nc(SC[C@@H]3C[NH+](Cc4ccccc4Cl)CCO3)n[nH]2)cc1.
What is the InChIKey of (2S)-4-[(2-chlorophenyl)methyl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]morpholin-4-ium?
The InChIKey is HFGFANMIDJNTMI-SFHVURJKSA-O. The full InChI is InChI=1S/C21H23ClN4OS/c1-15-6-8-16(9-7-15)20-23-21(25-24-20)28-14-18-13-26(10-11-27-18)12-17-4-2-3-5-19(17)22/h2-9,18H,10-14H2,1H3,(H,23,24,25)/p+1/t18-/m0/s1.
What are the key properties of (2S)-4-[(2-chlorophenyl)methyl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]morpholin-4-ium?
(2S)-4-[(2-chlorophenyl)methyl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]morpholin-4-ium has a molecular weight of 415.97 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(2-chlorophenyl)methyl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]morpholin-4-ium is sourced from PubChem (CID 8529095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).