N-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanamine

C14H15FN6S — CID 131952058

IUPACN-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanamine
SMILESFc1ccc(-n2cc(CNCCSc3ncn[nH]3)cn2)cc1
InChIInChI=1S/C14H15FN6S/c15-12-1-3-13(4-2-12)21-9-11(8-19-21)7-16-5-6-22-14-17-10-18-20-14/h1-4,8-10,16H,5-7H2,(H,17,18,20)
InChIKeyTXSINQVYLPSBDP-UHFFFAOYSA-N
MW318.38 g/mol
LogP2.01
Rot. Bonds7

About N-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanamine

N-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanamine (PubChem CID 131952058) has the molecular formula C14H15FN6S and a molecular weight of 318.38 g/mol. Its IUPAC name is N-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanamine.

Molecular Properties

Compound NameN-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanamine
PubChem CID131952058
Molecular FormulaC14H15FN6S
Molecular Weight318.38 g/mol
Exact Mass318.11
IUPAC NameN-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanamine
SMILESFc1ccc(-n2cc(CNCCSc3ncn[nH]3)cn2)cc1
InChIInChI=1S/C14H15FN6S/c15-12-1-3-13(4-2-12)21-9-11(8-19-21)7-16-5-6-22-14-17-10-18-20-14/h1-4,8-10,16H,5-7H2,(H,17,18,20)
InChIKeyTXSINQVYLPSBDP-UHFFFAOYSA-N
XLogP2.01
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanamine?
The IUPAC name of N-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanamine (CID 131952058) is N-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanamine.
What is the SMILES notation for N-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanamine?
The canonical SMILES for N-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanamine is Fc1ccc(-n2cc(CNCCSc3ncn[nH]3)cn2)cc1.
What is the InChIKey of N-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanamine?
The InChIKey is TXSINQVYLPSBDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN6S/c15-12-1-3-13(4-2-12)21-9-11(8-19-21)7-16-5-6-22-14-17-10-18-20-14/h1-4,8-10,16H,5-7H2,(H,17,18,20).
What are the key properties of N-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanamine?
N-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanamine has a molecular weight of 318.38 g/mol, XLogP of 2.01, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanamine is sourced from PubChem (CID 131952058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).