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

C13H16ClFN4S — CID 103046801

IUPAC[5-[(5-chloro-2-fluorophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine
SMILESCC(C)n1c(CN)nnc1SCc1cc(Cl)ccc1F
InChIInChI=1S/C13H16ClFN4S/c1-8(2)19-12(6-16)17-18-13(19)20-7-9-5-10(14)3-4-11(9)15/h3-5,8H,6-7,16H2,1-2H3
InChIKeyKQMPDCXMRGPACJ-UHFFFAOYSA-N
MW314.82 g/mol
LogP3.40
Rot. Bonds5

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

[5-[(5-chloro-2-fluorophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine (PubChem CID 103046801) has the molecular formula C13H16ClFN4S and a molecular weight of 314.82 g/mol. Its IUPAC name is [5-[(5-chloro-2-fluorophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[5-[(5-chloro-2-fluorophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine
PubChem CID103046801
Molecular FormulaC13H16ClFN4S
Molecular Weight314.82 g/mol
Exact Mass314.08
IUPAC Name[5-[(5-chloro-2-fluorophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine
SMILESCC(C)n1c(CN)nnc1SCc1cc(Cl)ccc1F
InChIInChI=1S/C13H16ClFN4S/c1-8(2)19-12(6-16)17-18-13(19)20-7-9-5-10(14)3-4-11(9)15/h3-5,8H,6-7,16H2,1-2H3
InChIKeyKQMPDCXMRGPACJ-UHFFFAOYSA-N
XLogP3.40
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.82
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

[5-[(5-chloro-2-fluorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine
CID 103046802
[5-[(2,6-dichlorophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine
CID 63313509
4-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-chlorobenzonitrile
CID 102668278
5-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-fluorobenzonitrile
CID 107881791
[5-[(4-ethylphenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine
CID 63313046
[5-[(2-bromo-5-methoxyphenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine
CID 65322969
[4-propan-2-yl-5-(thiophen-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methanamine
CID 55205627
[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
3-[(2-chlorophenyl)methylsulfanyl]-5-ethyl-4-propan-2-yl-1,2,4-triazole
CID 17283990
methyl 3-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate
CID 63313612
5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine
CID 63090805

Frequently Asked Questions

What is the IUPAC name of [5-[(5-chloro-2-fluorophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [5-[(5-chloro-2-fluorophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine (CID 103046801) is [5-[(5-chloro-2-fluorophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [5-[(5-chloro-2-fluorophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [5-[(5-chloro-2-fluorophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine is CC(C)n1c(CN)nnc1SCc1cc(Cl)ccc1F.
What is the InChIKey of [5-[(5-chloro-2-fluorophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine?
The InChIKey is KQMPDCXMRGPACJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFN4S/c1-8(2)19-12(6-16)17-18-13(19)20-7-9-5-10(14)3-4-11(9)15/h3-5,8H,6-7,16H2,1-2H3.
What are the key properties of [5-[(5-chloro-2-fluorophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine?
[5-[(5-chloro-2-fluorophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine has a molecular weight of 314.82 g/mol, XLogP of 3.40, 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-propan-2-yl-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 103046801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).