9-[[5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]carbazole

C28H21ClN4S — CID 172561970

IUPAC9-[[5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]carbazole
SMILESClc1ccc(CSc2nnc(Cn3c4ccccc4c4ccccc43)n2-c2ccccc2)cc1
InChIInChI=1S/C28H21ClN4S/c29-21-16-14-20(15-17-21)19-34-28-31-30-27(33(28)22-8-2-1-3-9-22)18-32-25-12-6-4-10-23(25)24-11-5-7-13-26(24)32/h1-17H,18-19H2
InChIKeyKAGCJNPQYNKRKJ-UHFFFAOYSA-N
MW481.02 g/mol
LogP7.37
Rot. Bonds6

About 9-[[5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]carbazole

9-[[5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]carbazole (PubChem CID 172561970) has the molecular formula C28H21ClN4S and a molecular weight of 481.02 g/mol. Its IUPAC name is 9-[[5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]carbazole.

Molecular Properties

Compound Name9-[[5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]carbazole
PubChem CID172561970
Molecular FormulaC28H21ClN4S
Molecular Weight481.02 g/mol
Exact Mass480.12
IUPAC Name9-[[5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]carbazole
SMILESClc1ccc(CSc2nnc(Cn3c4ccccc4c4ccccc43)n2-c2ccccc2)cc1
InChIInChI=1S/C28H21ClN4S/c29-21-16-14-20(15-17-21)19-34-28-31-30-27(33(28)22-8-2-1-3-9-22)18-32-25-12-6-4-10-23(25)24-11-5-7-13-26(24)32/h1-17H,18-19H2
InChIKeyKAGCJNPQYNKRKJ-UHFFFAOYSA-N
XLogP7.37
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.02
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(benzenesulfonylmethyl)-5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 23406827
9-[[4-phenyl-5-[[2-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]carbazole
CID 172561966
4-bromo-N-[[5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]aniline
CID 3133324
3-[(4-bromophenyl)methylsulfinylmethyl]-5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 1483512
3-benzyl-5-[(4-chlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazole
CID 7207811
9-[(4-chlorophenyl)methyl]carbazole
CID 15206746
4-chloro-N-[[5-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]aniline
CID 17337447
3-[5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]pyridine
CID 1156631
3-benzylsulfanyl-5-[(2-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazole
CID 18284726
1-[[4-(4-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzimidazole
CID 10809140
3-[[5-[(4-chlorophenyl)methylsulfanyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one
CID 18553882
4-[[5-[(4-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]morpholine
CID 1281995

Frequently Asked Questions

What is the IUPAC name of 9-[[5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]carbazole?
The IUPAC name of 9-[[5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]carbazole (CID 172561970) is 9-[[5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]carbazole.
What is the SMILES notation for 9-[[5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]carbazole?
The canonical SMILES for 9-[[5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]carbazole is Clc1ccc(CSc2nnc(Cn3c4ccccc4c4ccccc43)n2-c2ccccc2)cc1.
What is the InChIKey of 9-[[5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]carbazole?
The InChIKey is KAGCJNPQYNKRKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21ClN4S/c29-21-16-14-20(15-17-21)19-34-28-31-30-27(33(28)22-8-2-1-3-9-22)18-32-25-12-6-4-10-23(25)24-11-5-7-13-26(24)32/h1-17H,18-19H2.
What are the key properties of 9-[[5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]carbazole?
9-[[5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]carbazole has a molecular weight of 481.02 g/mol, XLogP of 7.37, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]carbazole is sourced from PubChem (CID 172561970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).