3-benzyl-5-[[(1S)-2,2-dichlorocyclopropyl]methylsulfanyl]-4-phenyl-1,2,4-triazole

C19H17Cl2N3S — CID 41265818

IUPAC3-benzyl-5-[[(1S)-2,2-dichlorocyclopropyl]methylsulfanyl]-4-phenyl-1,2,4-triazole
SMILESClC1(Cl)C[C@H]1CSc1nnc(Cc2ccccc2)n1-c1ccccc1
InChIInChI=1S/C19H17Cl2N3S/c20-19(21)12-15(19)13-25-18-23-22-17(11-14-7-3-1-4-8-14)24(18)16-9-5-2-6-10-16/h1-10,15H,11-13H2/t15-/m0/s1
InChIKeyCDBNQYLZHYPXPM-HNNXBMFYSA-N
MW390.34 g/mol
LogP5.14
Rot. Bonds6

About 3-benzyl-5-[[(1S)-2,2-dichlorocyclopropyl]methylsulfanyl]-4-phenyl-1,2,4-triazole

3-benzyl-5-[[(1S)-2,2-dichlorocyclopropyl]methylsulfanyl]-4-phenyl-1,2,4-triazole (PubChem CID 41265818) has the molecular formula C19H17Cl2N3S and a molecular weight of 390.34 g/mol. Its IUPAC name is 3-benzyl-5-[[(1S)-2,2-dichlorocyclopropyl]methylsulfanyl]-4-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-benzyl-5-[[(1S)-2,2-dichlorocyclopropyl]methylsulfanyl]-4-phenyl-1,2,4-triazole
PubChem CID41265818
Molecular FormulaC19H17Cl2N3S
Molecular Weight390.34 g/mol
Exact Mass389.05
IUPAC Name3-benzyl-5-[[(1S)-2,2-dichlorocyclopropyl]methylsulfanyl]-4-phenyl-1,2,4-triazole
SMILESClC1(Cl)C[C@H]1CSc1nnc(Cc2ccccc2)n1-c1ccccc1
InChIInChI=1S/C19H17Cl2N3S/c20-19(21)12-15(19)13-25-18-23-22-17(11-14-7-3-1-4-8-14)24(18)16-9-5-2-6-10-16/h1-10,15H,11-13H2/t15-/m0/s1
InChIKeyCDBNQYLZHYPXPM-HNNXBMFYSA-N
XLogP5.14
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.34
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-benzyl-4-phenyl-5-prop-2-enylsulfanyl-1,2,4-triazole
CID 3115029
3-benzyl-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 3135075
3-(4-tert-butylphenyl)-5-[(2,2-dichlorocyclopropyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 4839924
2-[2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyridine
CID 46695259
3-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide
CID 2978633
2-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 856461
5-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-methyl-1,2,4-oxadiazole
CID 18166667
(3R)-3-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]oxolan-2-one
CID 42411442
N'-[2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide
CID 42411555
3-benzyl-4-(4-chlorophenyl)-5-[(2,4-dichlorophenyl)methylsulfanyl]-1,2,4-triazole
CID 126114630
2-[[5-benzyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 7257152
3-benzyl-4-(3-methylphenyl)-5-(2-phenylethylsulfanyl)-1,2,4-triazole
CID 126110881

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-[[(1S)-2,2-dichlorocyclopropyl]methylsulfanyl]-4-phenyl-1,2,4-triazole?
The IUPAC name of 3-benzyl-5-[[(1S)-2,2-dichlorocyclopropyl]methylsulfanyl]-4-phenyl-1,2,4-triazole (CID 41265818) is 3-benzyl-5-[[(1S)-2,2-dichlorocyclopropyl]methylsulfanyl]-4-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-benzyl-5-[[(1S)-2,2-dichlorocyclopropyl]methylsulfanyl]-4-phenyl-1,2,4-triazole?
The canonical SMILES for 3-benzyl-5-[[(1S)-2,2-dichlorocyclopropyl]methylsulfanyl]-4-phenyl-1,2,4-triazole is ClC1(Cl)C[C@H]1CSc1nnc(Cc2ccccc2)n1-c1ccccc1.
What is the InChIKey of 3-benzyl-5-[[(1S)-2,2-dichlorocyclopropyl]methylsulfanyl]-4-phenyl-1,2,4-triazole?
The InChIKey is CDBNQYLZHYPXPM-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H17Cl2N3S/c20-19(21)12-15(19)13-25-18-23-22-17(11-14-7-3-1-4-8-14)24(18)16-9-5-2-6-10-16/h1-10,15H,11-13H2/t15-/m0/s1.
What are the key properties of 3-benzyl-5-[[(1S)-2,2-dichlorocyclopropyl]methylsulfanyl]-4-phenyl-1,2,4-triazole?
3-benzyl-5-[[(1S)-2,2-dichlorocyclopropyl]methylsulfanyl]-4-phenyl-1,2,4-triazole has a molecular weight of 390.34 g/mol, XLogP of 5.14, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-[[(1S)-2,2-dichlorocyclopropyl]methylsulfanyl]-4-phenyl-1,2,4-triazole is sourced from PubChem (CID 41265818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).