3-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-(thiophen-2-ylmethyl)-1,2,4-triazol-4-amine

C15H15FN4S2 — CID 851522

IUPAC3-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-(thiophen-2-ylmethyl)-1,2,4-triazol-4-amine
SMILESCc1nnc(SCc2ccccc2F)n1NCc1cccs1
InChIInChI=1S/C15H15FN4S2/c1-11-18-19-15(20(11)17-9-13-6-4-8-21-13)22-10-12-5-2-3-7-14(12)16/h2-8,17H,9-10H2,1H3
InChIKeyLENPPVOBTXYZHY-UHFFFAOYSA-N
MW334.44 g/mol
LogP3.82
Rot. Bonds6

About 3-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-(thiophen-2-ylmethyl)-1,2,4-triazol-4-amine

3-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-(thiophen-2-ylmethyl)-1,2,4-triazol-4-amine (PubChem CID 851522) has the molecular formula C15H15FN4S2 and a molecular weight of 334.44 g/mol. Its IUPAC name is 3-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-(thiophen-2-ylmethyl)-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-(thiophen-2-ylmethyl)-1,2,4-triazol-4-amine
PubChem CID851522
Molecular FormulaC15H15FN4S2
Molecular Weight334.44 g/mol
Exact Mass334.07
IUPAC Name3-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-(thiophen-2-ylmethyl)-1,2,4-triazol-4-amine
SMILESCc1nnc(SCc2ccccc2F)n1NCc1cccs1
InChIInChI=1S/C15H15FN4S2/c1-11-18-19-15(20(11)17-9-13-6-4-8-21-13)22-10-12-5-2-3-7-14(12)16/h2-8,17H,9-10H2,1H3
InChIKeyLENPPVOBTXYZHY-UHFFFAOYSA-N
XLogP3.82
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-(thiophen-2-ylmethyl)-1,2,4-triazol-4-amine?
The IUPAC name of 3-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-(thiophen-2-ylmethyl)-1,2,4-triazol-4-amine (CID 851522) is 3-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-(thiophen-2-ylmethyl)-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-(thiophen-2-ylmethyl)-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-(thiophen-2-ylmethyl)-1,2,4-triazol-4-amine is Cc1nnc(SCc2ccccc2F)n1NCc1cccs1.
What is the InChIKey of 3-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-(thiophen-2-ylmethyl)-1,2,4-triazol-4-amine?
The InChIKey is LENPPVOBTXYZHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN4S2/c1-11-18-19-15(20(11)17-9-13-6-4-8-21-13)22-10-12-5-2-3-7-14(12)16/h2-8,17H,9-10H2,1H3.
What are the key properties of 3-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-(thiophen-2-ylmethyl)-1,2,4-triazol-4-amine?
3-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-(thiophen-2-ylmethyl)-1,2,4-triazol-4-amine has a molecular weight of 334.44 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-(thiophen-2-ylmethyl)-1,2,4-triazol-4-amine is sourced from PubChem (CID 851522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).