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

C20H16ClN3S2 — CID 11153733

IUPAC4-benzyl-3-[(4-chlorophenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole
SMILESClc1ccc(CSc2nnc(-c3cccs3)n2Cc2ccccc2)cc1
InChIInChI=1S/C20H16ClN3S2/c21-17-10-8-16(9-11-17)14-26-20-23-22-19(18-7-4-12-25-18)24(20)13-15-5-2-1-3-6-15/h1-12H,13-14H2
InChIKeyBLZKTCPNQRSMAM-UHFFFAOYSA-N
MW397.96 g/mol
LogP6.00
Rot. Bonds6

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

4-benzyl-3-[(4-chlorophenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole (PubChem CID 11153733) has the molecular formula C20H16ClN3S2 and a molecular weight of 397.96 g/mol. Its IUPAC name is 4-benzyl-3-[(4-chlorophenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name4-benzyl-3-[(4-chlorophenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole
PubChem CID11153733
Molecular FormulaC20H16ClN3S2
Molecular Weight397.96 g/mol
Exact Mass397.05
IUPAC Name4-benzyl-3-[(4-chlorophenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole
SMILESClc1ccc(CSc2nnc(-c3cccs3)n2Cc2ccccc2)cc1
InChIInChI=1S/C20H16ClN3S2/c21-17-10-8-16(9-11-17)14-26-20-23-22-19(18-7-4-12-25-18)24(20)13-15-5-2-1-3-6-15/h1-12H,13-14H2
InChIKeyBLZKTCPNQRSMAM-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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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-[(4-chlorophenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole?
The IUPAC name of 4-benzyl-3-[(4-chlorophenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole (CID 11153733) is 4-benzyl-3-[(4-chlorophenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole.
What is the SMILES notation for 4-benzyl-3-[(4-chlorophenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole?
The canonical SMILES for 4-benzyl-3-[(4-chlorophenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole is Clc1ccc(CSc2nnc(-c3cccs3)n2Cc2ccccc2)cc1.
What is the InChIKey of 4-benzyl-3-[(4-chlorophenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole?
The InChIKey is BLZKTCPNQRSMAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3S2/c21-17-10-8-16(9-11-17)14-26-20-23-22-19(18-7-4-12-25-18)24(20)13-15-5-2-1-3-6-15/h1-12H,13-14H2.
What are the key properties of 4-benzyl-3-[(4-chlorophenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole?
4-benzyl-3-[(4-chlorophenyl)methylsulfanyl]-5-thiophen-2-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-[(4-chlorophenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole is sourced from PubChem (CID 11153733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).