3-benzyl-5-[(3-chlorophenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazole

C20H22ClN3S — CID 126101845

IUPAC3-benzyl-5-[(3-chlorophenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazole
SMILESCC(C)Cn1c(Cc2ccccc2)nnc1SCc1cccc(Cl)c1
InChIInChI=1S/C20H22ClN3S/c1-15(2)13-24-19(12-16-7-4-3-5-8-16)22-23-20(24)25-14-17-9-6-10-18(21)11-17/h3-11,15H,12-14H2,1-2H3
InChIKeyIBGOJIUNLCJCOD-UHFFFAOYSA-N
MW371.94 g/mol
LogP5.47
Rot. Bonds7

About 3-benzyl-5-[(3-chlorophenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazole

3-benzyl-5-[(3-chlorophenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazole (PubChem CID 126101845) has the molecular formula C20H22ClN3S and a molecular weight of 371.94 g/mol. Its IUPAC name is 3-benzyl-5-[(3-chlorophenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-benzyl-5-[(3-chlorophenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazole
PubChem CID126101845
Molecular FormulaC20H22ClN3S
Molecular Weight371.94 g/mol
Exact Mass371.12
IUPAC Name3-benzyl-5-[(3-chlorophenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazole
SMILESCC(C)Cn1c(Cc2ccccc2)nnc1SCc1cccc(Cl)c1
InChIInChI=1S/C20H22ClN3S/c1-15(2)13-24-19(12-16-7-4-3-5-8-16)22-23-20(24)25-14-17-9-6-10-18(21)11-17/h3-11,15H,12-14H2,1-2H3
InChIKeyIBGOJIUNLCJCOD-UHFFFAOYSA-N
XLogP5.47
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.94
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-benzyl-5-[(2-fluorophenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazole
CID 126101372
3-(chloromethyl)-5-[(3-chlorophenyl)methyl]-4-(2-methylpropyl)-1,2,4-triazole
CID 115398657
[5-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine
CID 63313638
3-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-5-(phenoxymethyl)-1,2,4-triazole
CID 17265036
3-[(3-chlorophenyl)methylsulfanyl]-4-methyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazole
CID 1304543
2-[[5-benzyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide
CID 126111051
3-[(3-chlorophenyl)methylsulfanyl]-4,5-di(propan-2-yl)-1,2,4-triazole
CID 19717356
3-benzyl-5-[(3-fluorophenyl)methylsulfanyl]-4-propyl-1,2,4-triazole
CID 126113371
3-[(3-chlorophenyl)methylsulfanyl]-4-(1-phenylethyl)-1,2,4-triazole
CID 166185333
3-benzyl-4-ethyl-5-(naphthalen-2-ylmethylsulfanyl)-1,2,4-triazole
CID 1005737
3-[[2-[[5-[(4-chlorophenyl)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 66521836
3-[5-[(3-bromophenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide
CID 51202626

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-[(3-chlorophenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazole?
The IUPAC name of 3-benzyl-5-[(3-chlorophenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazole (CID 126101845) is 3-benzyl-5-[(3-chlorophenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazole.
What is the SMILES notation for 3-benzyl-5-[(3-chlorophenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazole?
The canonical SMILES for 3-benzyl-5-[(3-chlorophenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazole is CC(C)Cn1c(Cc2ccccc2)nnc1SCc1cccc(Cl)c1.
What is the InChIKey of 3-benzyl-5-[(3-chlorophenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazole?
The InChIKey is IBGOJIUNLCJCOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3S/c1-15(2)13-24-19(12-16-7-4-3-5-8-16)22-23-20(24)25-14-17-9-6-10-18(21)11-17/h3-11,15H,12-14H2,1-2H3.
What are the key properties of 3-benzyl-5-[(3-chlorophenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazole?
3-benzyl-5-[(3-chlorophenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazole has a molecular weight of 371.94 g/mol, XLogP of 5.47, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-[(3-chlorophenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazole is sourced from PubChem (CID 126101845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).