3-[(3,4-dichlorophenyl)methylsulfanyl]-5-methyl-4-propan-2-yl-1,2,4-triazole

C13H15Cl2N3S — CID 19716025

IUPAC3-[(3,4-dichlorophenyl)methylsulfanyl]-5-methyl-4-propan-2-yl-1,2,4-triazole
SMILESCc1nnc(SCc2ccc(Cl)c(Cl)c2)n1C(C)C
InChIInChI=1S/C13H15Cl2N3S/c1-8(2)18-9(3)16-17-13(18)19-7-10-4-5-11(14)12(15)6-10/h4-6,8H,7H2,1-3H3
InChIKeyWVAAFFWCMBWSKN-UHFFFAOYSA-N
MW316.26 g/mol
LogP4.77
Rot. Bonds4

About 3-[(3,4-dichlorophenyl)methylsulfanyl]-5-methyl-4-propan-2-yl-1,2,4-triazole

3-[(3,4-dichlorophenyl)methylsulfanyl]-5-methyl-4-propan-2-yl-1,2,4-triazole (PubChem CID 19716025) has the molecular formula C13H15Cl2N3S and a molecular weight of 316.26 g/mol. Its IUPAC name is 3-[(3,4-dichlorophenyl)methylsulfanyl]-5-methyl-4-propan-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(3,4-dichlorophenyl)methylsulfanyl]-5-methyl-4-propan-2-yl-1,2,4-triazole
PubChem CID19716025
Molecular FormulaC13H15Cl2N3S
Molecular Weight316.26 g/mol
Exact Mass315.04
IUPAC Name3-[(3,4-dichlorophenyl)methylsulfanyl]-5-methyl-4-propan-2-yl-1,2,4-triazole
SMILESCc1nnc(SCc2ccc(Cl)c(Cl)c2)n1C(C)C
InChIInChI=1S/C13H15Cl2N3S/c1-8(2)18-9(3)16-17-13(18)19-7-10-4-5-11(14)12(15)6-10/h4-6,8H,7H2,1-3H3
InChIKeyWVAAFFWCMBWSKN-UHFFFAOYSA-N
XLogP4.77
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.26
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-cyclohexyl-3-[(3,4-dichlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazole
CID 21373738
3-[(3-chlorophenyl)methylsulfanyl]-4,5-di(propan-2-yl)-1,2,4-triazole
CID 19717356
3-[(3,4-dichlorophenyl)methylsulfanyl]-5-ethyl-4-methyl-1,2,4-triazole
CID 17374413
3-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-(4-methylphenyl)-1,2,4-triazole
CID 2039161
3-[(3,4-dichlorophenyl)methylsulfanyl]-5-[(1R)-1-(4-ethylphenoxy)ethyl]-4-methyl-1,2,4-triazole
CID 27525770
3-[(3,4-dichlorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole
CID 936750
4-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]pyridine
CID 21371512
4-[(3,4-dichlorophenyl)methylsulfanyl]-2,5-dimethylphenol
CID 91029474
3-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-[4-(2-methylpropoxy)phenyl]-1,2,4-triazole
CID 17302257
3-(5-chlorothiophen-2-yl)-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole
CID 57475370
3-[(3,4-dichlorophenyl)methylsulfanyl]-5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazole
CID 19730885
3-[(3,4-dichlorophenyl)methylsulfanyl]-6-(2,4,5-trimethylphenyl)pyridazine
CID 43937004

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dichlorophenyl)methylsulfanyl]-5-methyl-4-propan-2-yl-1,2,4-triazole?
The IUPAC name of 3-[(3,4-dichlorophenyl)methylsulfanyl]-5-methyl-4-propan-2-yl-1,2,4-triazole (CID 19716025) is 3-[(3,4-dichlorophenyl)methylsulfanyl]-5-methyl-4-propan-2-yl-1,2,4-triazole.
What is the SMILES notation for 3-[(3,4-dichlorophenyl)methylsulfanyl]-5-methyl-4-propan-2-yl-1,2,4-triazole?
The canonical SMILES for 3-[(3,4-dichlorophenyl)methylsulfanyl]-5-methyl-4-propan-2-yl-1,2,4-triazole is Cc1nnc(SCc2ccc(Cl)c(Cl)c2)n1C(C)C.
What is the InChIKey of 3-[(3,4-dichlorophenyl)methylsulfanyl]-5-methyl-4-propan-2-yl-1,2,4-triazole?
The InChIKey is WVAAFFWCMBWSKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2N3S/c1-8(2)18-9(3)16-17-13(18)19-7-10-4-5-11(14)12(15)6-10/h4-6,8H,7H2,1-3H3.
What are the key properties of 3-[(3,4-dichlorophenyl)methylsulfanyl]-5-methyl-4-propan-2-yl-1,2,4-triazole?
3-[(3,4-dichlorophenyl)methylsulfanyl]-5-methyl-4-propan-2-yl-1,2,4-triazole has a molecular weight of 316.26 g/mol, XLogP of 4.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dichlorophenyl)methylsulfanyl]-5-methyl-4-propan-2-yl-1,2,4-triazole is sourced from PubChem (CID 19716025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).