3-chloro-5-[(4-chlorophenyl)sulfanylmethyl]-1H-1,2,4-triazole

C9H7Cl2N3S — CID 66144212

IUPAC3-chloro-5-[(4-chlorophenyl)sulfanylmethyl]-1H-1,2,4-triazole
SMILESClc1ccc(SCc2nc(Cl)n[nH]2)cc1
InChIInChI=1S/C9H7Cl2N3S/c10-6-1-3-7(4-2-6)15-5-8-12-9(11)14-13-8/h1-4H,5H2,(H,12,13,14)
InChIKeySPNFTUNEARJNSI-UHFFFAOYSA-N
MW260.15 g/mol
LogP3.40
Rot. Bonds3

About 3-chloro-5-[(4-chlorophenyl)sulfanylmethyl]-1H-1,2,4-triazole

3-chloro-5-[(4-chlorophenyl)sulfanylmethyl]-1H-1,2,4-triazole (PubChem CID 66144212) has the molecular formula C9H7Cl2N3S and a molecular weight of 260.15 g/mol. Its IUPAC name is 3-chloro-5-[(4-chlorophenyl)sulfanylmethyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-chloro-5-[(4-chlorophenyl)sulfanylmethyl]-1H-1,2,4-triazole
PubChem CID66144212
Molecular FormulaC9H7Cl2N3S
Molecular Weight260.15 g/mol
Exact Mass258.97
IUPAC Name3-chloro-5-[(4-chlorophenyl)sulfanylmethyl]-1H-1,2,4-triazole
SMILESClc1ccc(SCc2nc(Cl)n[nH]2)cc1
InChIInChI=1S/C9H7Cl2N3S/c10-6-1-3-7(4-2-6)15-5-8-12-9(11)14-13-8/h1-4H,5H2,(H,12,13,14)
InChIKeySPNFTUNEARJNSI-UHFFFAOYSA-N
XLogP3.40
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.15
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[(4-chlorophenyl)sulfanylmethyl]-1H-1,2,4-triazole?
The IUPAC name of 3-chloro-5-[(4-chlorophenyl)sulfanylmethyl]-1H-1,2,4-triazole (CID 66144212) is 3-chloro-5-[(4-chlorophenyl)sulfanylmethyl]-1H-1,2,4-triazole.
What is the SMILES notation for 3-chloro-5-[(4-chlorophenyl)sulfanylmethyl]-1H-1,2,4-triazole?
The canonical SMILES for 3-chloro-5-[(4-chlorophenyl)sulfanylmethyl]-1H-1,2,4-triazole is Clc1ccc(SCc2nc(Cl)n[nH]2)cc1.
What is the InChIKey of 3-chloro-5-[(4-chlorophenyl)sulfanylmethyl]-1H-1,2,4-triazole?
The InChIKey is SPNFTUNEARJNSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Cl2N3S/c10-6-1-3-7(4-2-6)15-5-8-12-9(11)14-13-8/h1-4H,5H2,(H,12,13,14).
What are the key properties of 3-chloro-5-[(4-chlorophenyl)sulfanylmethyl]-1H-1,2,4-triazole?
3-chloro-5-[(4-chlorophenyl)sulfanylmethyl]-1H-1,2,4-triazole has a molecular weight of 260.15 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[(4-chlorophenyl)sulfanylmethyl]-1H-1,2,4-triazole is sourced from PubChem (CID 66144212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).