N-[[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluorophenyl]methyl]propan-1-amine

C14H19FN4S — CID 106534160

IUPACN-[[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluorophenyl]methyl]propan-1-amine
SMILESCCCNCc1cc(F)cc(Sc2nnc(C)n2C)c1
InChIInChI=1S/C14H19FN4S/c1-4-5-16-9-11-6-12(15)8-13(7-11)20-14-18-17-10(2)19(14)3/h6-8,16H,4-5,9H2,1-3H3
InChIKeyWRRUTPXLRYIKEG-UHFFFAOYSA-N
MW294.40 g/mol
LogP2.91
Rot. Bonds6

About N-[[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluorophenyl]methyl]propan-1-amine

N-[[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluorophenyl]methyl]propan-1-amine (PubChem CID 106534160) has the molecular formula C14H19FN4S and a molecular weight of 294.40 g/mol. Its IUPAC name is N-[[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluorophenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluorophenyl]methyl]propan-1-amine
PubChem CID106534160
Molecular FormulaC14H19FN4S
Molecular Weight294.40 g/mol
Exact Mass294.13
IUPAC NameN-[[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluorophenyl]methyl]propan-1-amine
SMILESCCCNCc1cc(F)cc(Sc2nnc(C)n2C)c1
InChIInChI=1S/C14H19FN4S/c1-4-5-16-9-11-6-12(15)8-13(7-11)20-14-18-17-10(2)19(14)3/h6-8,16H,4-5,9H2,1-3H3
InChIKeyWRRUTPXLRYIKEG-UHFFFAOYSA-N
XLogP2.91
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluorophenyl]methyl]propan-1-amine?
The IUPAC name of N-[[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluorophenyl]methyl]propan-1-amine (CID 106534160) is N-[[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluorophenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluorophenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluorophenyl]methyl]propan-1-amine is CCCNCc1cc(F)cc(Sc2nnc(C)n2C)c1.
What is the InChIKey of N-[[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluorophenyl]methyl]propan-1-amine?
The InChIKey is WRRUTPXLRYIKEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN4S/c1-4-5-16-9-11-6-12(15)8-13(7-11)20-14-18-17-10(2)19(14)3/h6-8,16H,4-5,9H2,1-3H3.
What are the key properties of N-[[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluorophenyl]methyl]propan-1-amine?
N-[[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluorophenyl]methyl]propan-1-amine has a molecular weight of 294.40 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluorophenyl]methyl]propan-1-amine is sourced from PubChem (CID 106534160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).