[5-[(5-chloro-2-fluorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine

C12H14ClFN4S — CID 103046802

IUPAC[5-[(5-chloro-2-fluorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine
SMILESCCn1c(CN)nnc1SCc1cc(Cl)ccc1F
InChIInChI=1S/C12H14ClFN4S/c1-2-18-11(6-15)16-17-12(18)19-7-8-5-9(13)3-4-10(8)14/h3-5H,2,6-7,15H2,1H3
InChIKeyJHLKXRDIVFFMBP-UHFFFAOYSA-N
MW300.79 g/mol
LogP2.84
Rot. Bonds5

About [5-[(5-chloro-2-fluorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine

[5-[(5-chloro-2-fluorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine (PubChem CID 103046802) has the molecular formula C12H14ClFN4S and a molecular weight of 300.79 g/mol. Its IUPAC name is [5-[(5-chloro-2-fluorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[5-[(5-chloro-2-fluorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine
PubChem CID103046802
Molecular FormulaC12H14ClFN4S
Molecular Weight300.79 g/mol
Exact Mass300.06
IUPAC Name[5-[(5-chloro-2-fluorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine
SMILESCCn1c(CN)nnc1SCc1cc(Cl)ccc1F
InChIInChI=1S/C12H14ClFN4S/c1-2-18-11(6-15)16-17-12(18)19-7-8-5-9(13)3-4-10(8)14/h3-5H,2,6-7,15H2,1H3
InChIKeyJHLKXRDIVFFMBP-UHFFFAOYSA-N
XLogP2.84
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [5-[(5-chloro-2-fluorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine with MolForge

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Related Compounds

[5-[(5-chloro-2-fluorophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine
CID 103046801
[5-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine
CID 63313638
[5-[(4-chloro-2-pyridinyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine
CID 79256281
[5-[(2,3-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine
CID 107306664
[5-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine
CID 116519566
[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine
CID 63313774
4-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-chlorobenzonitrile
CID 102668279
[4-ethyl-5-(1,2-oxazol-5-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methanamine
CID 63313232
3-[(4-chlorophenyl)methylsulfanylmethyl]-5-[(2,5-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole
CID 3779445
[5-[(2-bromo-5-methoxyphenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine
CID 65322970
[4-ethyl-5-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine
CID 107349621
3-[3-(4-chloro-2-methylphenoxy)propyl]-4-ethyl-5-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazole
CID 17263604

Frequently Asked Questions

What is the IUPAC name of [5-[(5-chloro-2-fluorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [5-[(5-chloro-2-fluorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine (CID 103046802) is [5-[(5-chloro-2-fluorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [5-[(5-chloro-2-fluorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [5-[(5-chloro-2-fluorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine is CCn1c(CN)nnc1SCc1cc(Cl)ccc1F.
What is the InChIKey of [5-[(5-chloro-2-fluorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine?
The InChIKey is JHLKXRDIVFFMBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFN4S/c1-2-18-11(6-15)16-17-12(18)19-7-8-5-9(13)3-4-10(8)14/h3-5H,2,6-7,15H2,1H3.
What are the key properties of [5-[(5-chloro-2-fluorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine?
[5-[(5-chloro-2-fluorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine has a molecular weight of 300.79 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(5-chloro-2-fluorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 103046802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).