[5-[(2,6-dichlorophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine

C13H16Cl2N4S — CID 63313509

IUPAC[5-[(2,6-dichlorophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine
SMILESCC(C)n1c(CN)nnc1SCc1c(Cl)cccc1Cl
InChIInChI=1S/C13H16Cl2N4S/c1-8(2)19-12(6-16)17-18-13(19)20-7-9-10(14)4-3-5-11(9)15/h3-5,8H,6-7,16H2,1-2H3
InChIKeyHYKFELQUIMUIMM-UHFFFAOYSA-N
MW331.27 g/mol
LogP3.92
Rot. Bonds5

About [5-[(2,6-dichlorophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine

[5-[(2,6-dichlorophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine (PubChem CID 63313509) has the molecular formula C13H16Cl2N4S and a molecular weight of 331.27 g/mol. Its IUPAC name is [5-[(2,6-dichlorophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[5-[(2,6-dichlorophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine
PubChem CID63313509
Molecular FormulaC13H16Cl2N4S
Molecular Weight331.27 g/mol
Exact Mass330.05
IUPAC Name[5-[(2,6-dichlorophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine
SMILESCC(C)n1c(CN)nnc1SCc1c(Cl)cccc1Cl
InChIInChI=1S/C13H16Cl2N4S/c1-8(2)19-12(6-16)17-18-13(19)20-7-9-10(14)4-3-5-11(9)15/h3-5,8H,6-7,16H2,1-2H3
InChIKeyHYKFELQUIMUIMM-UHFFFAOYSA-N
XLogP3.92
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.27
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[5-[(4-ethylphenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine
CID 63313046
[5-[(5-chloro-2-fluorophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine
CID 103046801
[5-[2-(2-chlorophenoxy)ethylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine
CID 63313043
[4-cyclopropyl-5-[(2,6-dichlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine
CID 63314327
4-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-chlorobenzonitrile
CID 102668278
3-[(2-chlorophenyl)methylsulfanyl]-5-ethyl-4-propan-2-yl-1,2,4-triazole
CID 17283990
[4-propan-2-yl-5-(thiophen-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methanamine
CID 55205627
3-[(2,6-dichlorophenyl)methylsulfanyl]-5-(4-ethyl-5-methylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazole
CID 17266635
[5-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine
CID 55204862
[4-propan-2-yl-5-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazol-3-yl]methanamine
CID 63313029
[5-[(2-chloro-6-nitrophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine
CID 63745128
[4-propan-2-yl-5-(2-pyridin-4-ylethylsulfanyl)-1,2,4-triazol-3-yl]methanamine
CID 63313526

Frequently Asked Questions

What is the IUPAC name of [5-[(2,6-dichlorophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [5-[(2,6-dichlorophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine (CID 63313509) is [5-[(2,6-dichlorophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [5-[(2,6-dichlorophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [5-[(2,6-dichlorophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine is CC(C)n1c(CN)nnc1SCc1c(Cl)cccc1Cl.
What is the InChIKey of [5-[(2,6-dichlorophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine?
The InChIKey is HYKFELQUIMUIMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2N4S/c1-8(2)19-12(6-16)17-18-13(19)20-7-9-10(14)4-3-5-11(9)15/h3-5,8H,6-7,16H2,1-2H3.
What are the key properties of [5-[(2,6-dichlorophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine?
[5-[(2,6-dichlorophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine has a molecular weight of 331.27 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(2,6-dichlorophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 63313509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).