3-[[(S)-[(1S)-1-(4-chlorophenyl)ethyl]sulfinyl]methyl]-4-methyl-1,2,4-triazole

C12H14ClN3OS — CID 99602099

IUPAC3-[[(S)-[(1S)-1-(4-chlorophenyl)ethyl]sulfinyl]methyl]-4-methyl-1,2,4-triazole
SMILESC[C@@H](c1ccc(Cl)cc1)[S@@](=O)Cc1nncn1C
InChIInChI=1S/C12H14ClN3OS/c1-9(10-3-5-11(13)6-4-10)18(17)7-12-15-14-8-16(12)2/h3-6,8-9H,7H2,1-2H3/t9-,18-/m0/s1
InChIKeyHXGCOQYGJZUCQY-YYSFKGJASA-N
MW283.78 g/mol
LogP2.48
Rot. Bonds4

About 3-[[(S)-[(1S)-1-(4-chlorophenyl)ethyl]sulfinyl]methyl]-4-methyl-1,2,4-triazole

3-[[(S)-[(1S)-1-(4-chlorophenyl)ethyl]sulfinyl]methyl]-4-methyl-1,2,4-triazole (PubChem CID 99602099) has the molecular formula C12H14ClN3OS and a molecular weight of 283.78 g/mol. Its IUPAC name is 3-[[(S)-[(1S)-1-(4-chlorophenyl)ethyl]sulfinyl]methyl]-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[[(S)-[(1S)-1-(4-chlorophenyl)ethyl]sulfinyl]methyl]-4-methyl-1,2,4-triazole
PubChem CID99602099
Molecular FormulaC12H14ClN3OS
Molecular Weight283.78 g/mol
Exact Mass283.05
IUPAC Name3-[[(S)-[(1S)-1-(4-chlorophenyl)ethyl]sulfinyl]methyl]-4-methyl-1,2,4-triazole
SMILESC[C@@H](c1ccc(Cl)cc1)[S@@](=O)Cc1nncn1C
InChIInChI=1S/C12H14ClN3OS/c1-9(10-3-5-11(13)6-4-10)18(17)7-12-15-14-8-16(12)2/h3-6,8-9H,7H2,1-2H3/t9-,18-/m0/s1
InChIKeyHXGCOQYGJZUCQY-YYSFKGJASA-N
XLogP2.48
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.78
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[(R)-[(1S)-1-(4-chlorophenyl)ethyl]sulfinyl]methyl]-4-methyl-1,2,4-triazole
CID 99602103
4-methyl-3-[[(S)-[(1R)-1-phenylpropyl]sulfinyl]methyl]-1,2,4-triazole
CID 99602553
1-(4-chlorophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]ethanol
CID 62118821
N-[(R)-(4-chlorophenyl)-phenylmethyl]-3-(4-methyl-1,2,4-triazol-3-yl)propanamide
CID 99929107
3-[[(R)-[(1R)-1-(4-chlorophenyl)ethyl]sulfinyl]methyl]-5-phenyl-1,2,4-oxadiazole
CID 97236376
4-chloro-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]aniline
CID 62695467
3-[1-(4-chlorophenyl)propylsulfanyl]-4-methyl-1,2,4-triazole
CID 60591920
1-methyl-2-[1-[4-(trifluoromethoxy)phenyl]ethylsulfinylmethyl]imidazole
CID 75379554
4-[1-[(4-methyl-1,2,4-triazol-3-yl)methylamino]ethyl]phenol
CID 54896086
3-bromo-4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide
CID 103706759
1-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyridin-4-one
CID 116622366
2-(4-chlorophenyl)-4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]aniline
CID 86783787

Frequently Asked Questions

What is the IUPAC name of 3-[[(S)-[(1S)-1-(4-chlorophenyl)ethyl]sulfinyl]methyl]-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[[(S)-[(1S)-1-(4-chlorophenyl)ethyl]sulfinyl]methyl]-4-methyl-1,2,4-triazole (CID 99602099) is 3-[[(S)-[(1S)-1-(4-chlorophenyl)ethyl]sulfinyl]methyl]-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[[(S)-[(1S)-1-(4-chlorophenyl)ethyl]sulfinyl]methyl]-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[[(S)-[(1S)-1-(4-chlorophenyl)ethyl]sulfinyl]methyl]-4-methyl-1,2,4-triazole is C[C@@H](c1ccc(Cl)cc1)[S@@](=O)Cc1nncn1C.
What is the InChIKey of 3-[[(S)-[(1S)-1-(4-chlorophenyl)ethyl]sulfinyl]methyl]-4-methyl-1,2,4-triazole?
The InChIKey is HXGCOQYGJZUCQY-YYSFKGJASA-N. The full InChI is InChI=1S/C12H14ClN3OS/c1-9(10-3-5-11(13)6-4-10)18(17)7-12-15-14-8-16(12)2/h3-6,8-9H,7H2,1-2H3/t9-,18-/m0/s1.
What are the key properties of 3-[[(S)-[(1S)-1-(4-chlorophenyl)ethyl]sulfinyl]methyl]-4-methyl-1,2,4-triazole?
3-[[(S)-[(1S)-1-(4-chlorophenyl)ethyl]sulfinyl]methyl]-4-methyl-1,2,4-triazole has a molecular weight of 283.78 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(S)-[(1S)-1-(4-chlorophenyl)ethyl]sulfinyl]methyl]-4-methyl-1,2,4-triazole is sourced from PubChem (CID 99602099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).