[5-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine

C11H13Cl2N5S — CID 116519566

IUPAC[5-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine
SMILESCCn1c(CN)nnc1SCc1cnc(Cl)cc1Cl
InChIInChI=1S/C11H13Cl2N5S/c1-2-18-10(4-14)16-17-11(18)19-6-7-5-15-9(13)3-8(7)12/h3,5H,2,4,6,14H2,1H3
InChIKeyHHJZMVMLBJUSCF-UHFFFAOYSA-N
MW318.23 g/mol
LogP2.75
Rot. Bonds5

About [5-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine

[5-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine (PubChem CID 116519566) has the molecular formula C11H13Cl2N5S and a molecular weight of 318.23 g/mol. Its IUPAC name is [5-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[5-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine
PubChem CID116519566
Molecular FormulaC11H13Cl2N5S
Molecular Weight318.23 g/mol
Exact Mass317.03
IUPAC Name[5-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine
SMILESCCn1c(CN)nnc1SCc1cnc(Cl)cc1Cl
InChIInChI=1S/C11H13Cl2N5S/c1-2-18-10(4-14)16-17-11(18)19-6-7-5-15-9(13)3-8(7)12/h3,5H,2,4,6,14H2,1H3
InChIKeyHHJZMVMLBJUSCF-UHFFFAOYSA-N
XLogP2.75
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.23
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze [5-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine with MolForge

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Related Compounds

[4-cyclopropyl-5-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine
CID 116519568
4-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-chlorobenzonitrile
CID 102668279
[5-[(2,3-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine
CID 107306664
[5-[(5-chloro-2-fluorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine
CID 103046802
[5-[(4-chloro-2-pyridinyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine
CID 79256281
[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine
CID 63313774
[5-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine
CID 63313638
[5-[(5-bromo-3-pyridinyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine
CID 113454338
[4-ethyl-5-(1,2-oxazol-5-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methanamine
CID 63313232
[5-[(2-bromo-5-methoxyphenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine
CID 65322970
[5-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine
CID 102630102
[4-ethyl-5-(2-fluoroethylsulfanyl)-1,2,4-triazol-3-yl]methanamine
CID 80695220

Frequently Asked Questions

What is the IUPAC name of [5-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [5-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine (CID 116519566) is [5-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [5-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [5-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine is CCn1c(CN)nnc1SCc1cnc(Cl)cc1Cl.
What is the InChIKey of [5-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine?
The InChIKey is HHJZMVMLBJUSCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Cl2N5S/c1-2-18-10(4-14)16-17-11(18)19-6-7-5-15-9(13)3-8(7)12/h3,5H,2,4,6,14H2,1H3.
What are the key properties of [5-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine?
[5-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine has a molecular weight of 318.23 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 116519566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).