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

C14H13FN4S2 — CID 3965361

IUPAC3-[(2-fluorophenyl)methylsulfanyl]-N-(thiophen-2-ylmethyl)-1,2,4-triazol-4-amine
SMILESFc1ccccc1CSc1nncn1NCc1cccs1
InChIInChI=1S/C14H13FN4S2/c15-13-6-2-1-4-11(13)9-21-14-18-16-10-19(14)17-8-12-5-3-7-20-12/h1-7,10,17H,8-9H2
InChIKeyLLYIVJLXGPSZHZ-UHFFFAOYSA-N
MW320.42 g/mol
LogP3.51
Rot. Bonds6

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

3-[(2-fluorophenyl)methylsulfanyl]-N-(thiophen-2-ylmethyl)-1,2,4-triazol-4-amine (PubChem CID 3965361) has the molecular formula C14H13FN4S2 and a molecular weight of 320.42 g/mol. Its IUPAC name is 3-[(2-fluorophenyl)methylsulfanyl]-N-(thiophen-2-ylmethyl)-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[(2-fluorophenyl)methylsulfanyl]-N-(thiophen-2-ylmethyl)-1,2,4-triazol-4-amine
PubChem CID3965361
Molecular FormulaC14H13FN4S2
Molecular Weight320.42 g/mol
Exact Mass320.06
IUPAC Name3-[(2-fluorophenyl)methylsulfanyl]-N-(thiophen-2-ylmethyl)-1,2,4-triazol-4-amine
SMILESFc1ccccc1CSc1nncn1NCc1cccs1
InChIInChI=1S/C14H13FN4S2/c15-13-6-2-1-4-11(13)9-21-14-18-16-10-19(14)17-8-12-5-3-7-20-12/h1-7,10,17H,8-9H2
InChIKeyLLYIVJLXGPSZHZ-UHFFFAOYSA-N
XLogP3.51
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.42
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-N-{3-[(4-fluorobenzyl)sulfanyl]-4H-1,2,4-triazol-4-yl}amine
CID 834051
3-[(4-fluorobenzyl)sulfanyl]-N-(4-methylbenzyl)-4H-1,2,4-triazol-4-amine
CID 834052
3-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-(thiophen-2-ylmethyl)-1,2,4-triazol-4-amine
CID 851522
N-(4-fluorobenzyl)-N-{3-[(4-fluorobenzyl)sulfanyl]-4H-1,2,4-triazol-4-yl}amine
CID 834056
3-[(2-fluorophenyl)methylsulfanyl]-N-[(3-methylthiophen-2-yl)methyl]-1,2,4-triazol-4-amine
CID 851524
3-[(4-chlorobenzyl)sulfanyl]-N-[(3-methyl-2-thienyl)methyl]-4H-1,2,4-triazol-4-amine
CID 4272776
2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide
CID 8567169
N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 9290140
N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 9290141
N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 16321693
5-[(4-fluorophenyl)methylsulfanyl]-3-N-[(E)-thiophen-2-ylmethylideneamino]-1,2,4-triazole-3,4-diamine
CID 17075004
[3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methanamine
CID 43530238

Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluorophenyl)methylsulfanyl]-N-(thiophen-2-ylmethyl)-1,2,4-triazol-4-amine?
The IUPAC name of 3-[(2-fluorophenyl)methylsulfanyl]-N-(thiophen-2-ylmethyl)-1,2,4-triazol-4-amine (CID 3965361) is 3-[(2-fluorophenyl)methylsulfanyl]-N-(thiophen-2-ylmethyl)-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[(2-fluorophenyl)methylsulfanyl]-N-(thiophen-2-ylmethyl)-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[(2-fluorophenyl)methylsulfanyl]-N-(thiophen-2-ylmethyl)-1,2,4-triazol-4-amine is Fc1ccccc1CSc1nncn1NCc1cccs1.
What is the InChIKey of 3-[(2-fluorophenyl)methylsulfanyl]-N-(thiophen-2-ylmethyl)-1,2,4-triazol-4-amine?
The InChIKey is LLYIVJLXGPSZHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN4S2/c15-13-6-2-1-4-11(13)9-21-14-18-16-10-19(14)17-8-12-5-3-7-20-12/h1-7,10,17H,8-9H2.
What are the key properties of 3-[(2-fluorophenyl)methylsulfanyl]-N-(thiophen-2-ylmethyl)-1,2,4-triazol-4-amine?
3-[(2-fluorophenyl)methylsulfanyl]-N-(thiophen-2-ylmethyl)-1,2,4-triazol-4-amine has a molecular weight of 320.42 g/mol, XLogP of 3.51, 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]-N-(thiophen-2-ylmethyl)-1,2,4-triazol-4-amine is sourced from PubChem (CID 3965361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).