1-(3,4-dichlorophenyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]triazole

C12H10Cl2N6S — CID 75501795

IUPAC1-(3,4-dichlorophenyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]triazole
SMILESCn1cnnc1SCc1cn(-c2ccc(Cl)c(Cl)c2)nn1
InChIInChI=1S/C12H10Cl2N6S/c1-19-7-15-17-12(19)21-6-8-5-20(18-16-8)9-2-3-10(13)11(14)4-9/h2-5,7H,6H2,1H3
InChIKeyASEZRAYVLUMYQK-UHFFFAOYSA-N
MW341.23 g/mol
LogP2.99
Rot. Bonds4

About 1-(3,4-dichlorophenyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]triazole

1-(3,4-dichlorophenyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]triazole (PubChem CID 75501795) has the molecular formula C12H10Cl2N6S and a molecular weight of 341.23 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]triazole.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]triazole
PubChem CID75501795
Molecular FormulaC12H10Cl2N6S
Molecular Weight341.23 g/mol
Exact Mass340.01
IUPAC Name1-(3,4-dichlorophenyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]triazole
SMILESCn1cnnc1SCc1cn(-c2ccc(Cl)c(Cl)c2)nn1
InChIInChI=1S/C12H10Cl2N6S/c1-19-7-15-17-12(19)21-6-8-5-20(18-16-8)9-2-3-10(13)11(14)4-9/h2-5,7H,6H2,1H3
InChIKeyASEZRAYVLUMYQK-UHFFFAOYSA-N
XLogP2.99
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.23
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]triazole?
The IUPAC name of 1-(3,4-dichlorophenyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]triazole (CID 75501795) is 1-(3,4-dichlorophenyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]triazole.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]triazole?
The canonical SMILES for 1-(3,4-dichlorophenyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]triazole is Cn1cnnc1SCc1cn(-c2ccc(Cl)c(Cl)c2)nn1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]triazole?
The InChIKey is ASEZRAYVLUMYQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2N6S/c1-19-7-15-17-12(19)21-6-8-5-20(18-16-8)9-2-3-10(13)11(14)4-9/h2-5,7H,6H2,1H3.
What are the key properties of 1-(3,4-dichlorophenyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]triazole?
1-(3,4-dichlorophenyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]triazole has a molecular weight of 341.23 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]triazole is sourced from PubChem (CID 75501795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).