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

C20H16ClN3S2 — CID 24882534

IUPAC4-benzyl-3-[(2-chlorophenyl)methylsulfanyl]-5-thiophen-3-yl-1,2,4-triazole
SMILESClc1ccccc1CSc1nnc(-c2ccsc2)n1Cc1ccccc1
InChIInChI=1S/C20H16ClN3S2/c21-18-9-5-4-8-16(18)14-26-20-23-22-19(17-10-11-25-13-17)24(20)12-15-6-2-1-3-7-15/h1-11,13H,12,14H2
InChIKeyBWVYBKIGHYPVML-UHFFFAOYSA-N
MW397.96 g/mol
LogP6.00
Rot. Bonds6

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

4-benzyl-3-[(2-chlorophenyl)methylsulfanyl]-5-thiophen-3-yl-1,2,4-triazole (PubChem CID 24882534) has the molecular formula C20H16ClN3S2 and a molecular weight of 397.96 g/mol. Its IUPAC name is 4-benzyl-3-[(2-chlorophenyl)methylsulfanyl]-5-thiophen-3-yl-1,2,4-triazole.

Molecular Properties

Compound Name4-benzyl-3-[(2-chlorophenyl)methylsulfanyl]-5-thiophen-3-yl-1,2,4-triazole
PubChem CID24882534
Molecular FormulaC20H16ClN3S2
Molecular Weight397.96 g/mol
Exact Mass397.05
IUPAC Name4-benzyl-3-[(2-chlorophenyl)methylsulfanyl]-5-thiophen-3-yl-1,2,4-triazole
SMILESClc1ccccc1CSc1nnc(-c2ccsc2)n1Cc1ccccc1
InChIInChI=1S/C20H16ClN3S2/c21-18-9-5-4-8-16(18)14-26-20-23-22-19(17-10-11-25-13-17)24(20)12-15-6-2-1-3-7-15/h1-11,13H,12,14H2
InChIKeyBWVYBKIGHYPVML-UHFFFAOYSA-N
XLogP6.00
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.96
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-{[(4-fluorophenyl)methyl]sulfanyl}-4-methyl-5-(thiophen-2-yl)-4H-1,2,4-triazole
CID 662988
4-Benzyl-3-[(2-Chlorobenzyl)sulfanyl]-5-Thiophen-2-Yl-4h-1,2,4-Triazole
CID 18288125
3-(1-(4-chlorophenyl)cyclobutyl)-4-methyl-5-(4-(thiophen-3-yl)phenyl)-4H-1,2,4-triazole
CID 54584120
3-(4-Chloro-benzylsulfanyl)-4-ethyl-5-phenyl-4H-[1,2,4]triazole
CID 804932
3-Benzylsulfanyl-4-ethyl-5-thiophen-2-yl-1,2,4-triazole
CID 936961
4-Benzyl-3-[(4-chlorophenyl)methylsulfanyl]-5-(2-thienyl)-1,2,4-triazole
CID 11153733
4-(Phenylmethyl)-3-[(phenylmethyl)thio]-5-(2-thienyl)-4H-1,2,4-triazole
CID 11405834
3-[(2,6-Dichlorophenyl)methylthio]-4-methyl-5-thiophen-2-yl-1,2,4-triazole
CID 662435
6-(4-chlorophenyl)-3-(2-thienyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 736534
3-(3,6-dichloro-1-benzothien-2-yl)-4-methyl-5-(methylthio)-4H-1,2,4-triazole
CID 974834
2-[[5-[(2-Chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-5-phenyltetrazole
CID 1259811
3-{[(2E)-3-phenylprop-2-en-1-yl]sulfanyl}-4-(prop-2-en-1-yl)-5-(thiophen-2-ylmethyl)-4H-1,2,4-triazole
CID 1830598

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-[(2-chlorophenyl)methylsulfanyl]-5-thiophen-3-yl-1,2,4-triazole?
The IUPAC name of 4-benzyl-3-[(2-chlorophenyl)methylsulfanyl]-5-thiophen-3-yl-1,2,4-triazole (CID 24882534) is 4-benzyl-3-[(2-chlorophenyl)methylsulfanyl]-5-thiophen-3-yl-1,2,4-triazole.
What is the SMILES notation for 4-benzyl-3-[(2-chlorophenyl)methylsulfanyl]-5-thiophen-3-yl-1,2,4-triazole?
The canonical SMILES for 4-benzyl-3-[(2-chlorophenyl)methylsulfanyl]-5-thiophen-3-yl-1,2,4-triazole is Clc1ccccc1CSc1nnc(-c2ccsc2)n1Cc1ccccc1.
What is the InChIKey of 4-benzyl-3-[(2-chlorophenyl)methylsulfanyl]-5-thiophen-3-yl-1,2,4-triazole?
The InChIKey is BWVYBKIGHYPVML-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3S2/c21-18-9-5-4-8-16(18)14-26-20-23-22-19(17-10-11-25-13-17)24(20)12-15-6-2-1-3-7-15/h1-11,13H,12,14H2.
What are the key properties of 4-benzyl-3-[(2-chlorophenyl)methylsulfanyl]-5-thiophen-3-yl-1,2,4-triazole?
4-benzyl-3-[(2-chlorophenyl)methylsulfanyl]-5-thiophen-3-yl-1,2,4-triazole has a molecular weight of 397.96 g/mol, XLogP of 6.00, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-[(2-chlorophenyl)methylsulfanyl]-5-thiophen-3-yl-1,2,4-triazole is sourced from PubChem (CID 24882534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).