4-[[4-(3,4-dichlorophenyl)phenyl]sulfanylmethyl]-2H-triazole

C15H11Cl2N3S — CID 170548663

IUPAC4-[[4-(3,4-dichlorophenyl)phenyl]sulfanylmethyl]-2H-triazole
SMILESClc1ccc(-c2ccc(SCc3cn[nH]n3)cc2)cc1Cl
InChIInChI=1S/C15H11Cl2N3S/c16-14-6-3-11(7-15(14)17)10-1-4-13(5-2-10)21-9-12-8-18-20-19-12/h1-8H,9H2,(H,18,19,20)
InChIKeyPQGCYXPQIVNMRX-UHFFFAOYSA-N
MW336.25 g/mol
LogP5.07
Rot. Bonds4

About 4-[[4-(3,4-dichlorophenyl)phenyl]sulfanylmethyl]-2H-triazole

4-[[4-(3,4-dichlorophenyl)phenyl]sulfanylmethyl]-2H-triazole (PubChem CID 170548663) has the molecular formula C15H11Cl2N3S and a molecular weight of 336.25 g/mol. Its IUPAC name is 4-[[4-(3,4-dichlorophenyl)phenyl]sulfanylmethyl]-2H-triazole.

Molecular Properties

Compound Name4-[[4-(3,4-dichlorophenyl)phenyl]sulfanylmethyl]-2H-triazole
PubChem CID170548663
Molecular FormulaC15H11Cl2N3S
Molecular Weight336.25 g/mol
Exact Mass335.01
IUPAC Name4-[[4-(3,4-dichlorophenyl)phenyl]sulfanylmethyl]-2H-triazole
SMILESClc1ccc(-c2ccc(SCc3cn[nH]n3)cc2)cc1Cl
InChIInChI=1S/C15H11Cl2N3S/c16-14-6-3-11(7-15(14)17)10-1-4-13(5-2-10)21-9-12-8-18-20-19-12/h1-8H,9H2,(H,18,19,20)
InChIKeyPQGCYXPQIVNMRX-UHFFFAOYSA-N
XLogP5.07
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.25
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3,4-dichlorophenyl)phenyl]sulfanylmethyl]-2H-triazole?
The IUPAC name of 4-[[4-(3,4-dichlorophenyl)phenyl]sulfanylmethyl]-2H-triazole (CID 170548663) is 4-[[4-(3,4-dichlorophenyl)phenyl]sulfanylmethyl]-2H-triazole.
What is the SMILES notation for 4-[[4-(3,4-dichlorophenyl)phenyl]sulfanylmethyl]-2H-triazole?
The canonical SMILES for 4-[[4-(3,4-dichlorophenyl)phenyl]sulfanylmethyl]-2H-triazole is Clc1ccc(-c2ccc(SCc3cn[nH]n3)cc2)cc1Cl.
What is the InChIKey of 4-[[4-(3,4-dichlorophenyl)phenyl]sulfanylmethyl]-2H-triazole?
The InChIKey is PQGCYXPQIVNMRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl2N3S/c16-14-6-3-11(7-15(14)17)10-1-4-13(5-2-10)21-9-12-8-18-20-19-12/h1-8H,9H2,(H,18,19,20).
What are the key properties of 4-[[4-(3,4-dichlorophenyl)phenyl]sulfanylmethyl]-2H-triazole?
4-[[4-(3,4-dichlorophenyl)phenyl]sulfanylmethyl]-2H-triazole has a molecular weight of 336.25 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3,4-dichlorophenyl)phenyl]sulfanylmethyl]-2H-triazole is sourced from PubChem (CID 170548663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).