3-[(1R)-1-(4-fluorophenyl)ethyl]sulfanyl-5-thiophen-2-yl-1,2,4-triazol-4-amine

C14H13FN4S2 — CID 40881127

IUPAC3-[(1R)-1-(4-fluorophenyl)ethyl]sulfanyl-5-thiophen-2-yl-1,2,4-triazol-4-amine
SMILESC[C@@H](Sc1nnc(-c2cccs2)n1N)c1ccc(F)cc1
InChIInChI=1S/C14H13FN4S2/c1-9(10-4-6-11(15)7-5-10)21-14-18-17-13(19(14)16)12-3-2-8-20-12/h2-9H,16H2,1H3/t9-/m1/s1
InChIKeyZXGSQHQNKPMKTL-SECBINFHSA-N
MW320.42 g/mol
LogP3.71
Rot. Bonds4

About 3-[(1R)-1-(4-fluorophenyl)ethyl]sulfanyl-5-thiophen-2-yl-1,2,4-triazol-4-amine

3-[(1R)-1-(4-fluorophenyl)ethyl]sulfanyl-5-thiophen-2-yl-1,2,4-triazol-4-amine (PubChem CID 40881127) has the molecular formula C14H13FN4S2 and a molecular weight of 320.42 g/mol. Its IUPAC name is 3-[(1R)-1-(4-fluorophenyl)ethyl]sulfanyl-5-thiophen-2-yl-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[(1R)-1-(4-fluorophenyl)ethyl]sulfanyl-5-thiophen-2-yl-1,2,4-triazol-4-amine
PubChem CID40881127
Molecular FormulaC14H13FN4S2
Molecular Weight320.42 g/mol
Exact Mass320.06
IUPAC Name3-[(1R)-1-(4-fluorophenyl)ethyl]sulfanyl-5-thiophen-2-yl-1,2,4-triazol-4-amine
SMILESC[C@@H](Sc1nnc(-c2cccs2)n1N)c1ccc(F)cc1
InChIInChI=1S/C14H13FN4S2/c1-9(10-4-6-11(15)7-5-10)21-14-18-17-13(19(14)16)12-3-2-8-20-12/h2-9H,16H2,1H3/t9-/m1/s1
InChIKeyZXGSQHQNKPMKTL-SECBINFHSA-N
XLogP3.71
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.42
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-ethyl-3-[1-(4-fluorophenyl)ethylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole
CID 112774263
2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-difluorophenyl)propanamide
CID 51235079
3-[(1R)-1-(4-fluorophenyl)ethyl]sulfanyl-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine
CID 7907267
3-(2-fluorophenyl)-5-[(1R)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]sulfanyl-1,2,4-triazol-4-amine
CID 7705382
3-[(3-fluorophenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine
CID 1491543
3-[(4-fluorophenyl)methylsulfanyl]-4-propyl-5-thiophen-2-yl-1,2,4-triazole
CID 19725635
2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chlorophenyl)propanamide
CID 18289186
1-(4-fluorophenyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 51280542
(2S)-2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide
CID 7272673
(2R)-2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)propanamide
CID 7300168
(2R)-2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopentylpropanamide
CID 7300201
(2S)-2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-cycloheptylpropanamide
CID 27340007

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-(4-fluorophenyl)ethyl]sulfanyl-5-thiophen-2-yl-1,2,4-triazol-4-amine?
The IUPAC name of 3-[(1R)-1-(4-fluorophenyl)ethyl]sulfanyl-5-thiophen-2-yl-1,2,4-triazol-4-amine (CID 40881127) is 3-[(1R)-1-(4-fluorophenyl)ethyl]sulfanyl-5-thiophen-2-yl-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[(1R)-1-(4-fluorophenyl)ethyl]sulfanyl-5-thiophen-2-yl-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[(1R)-1-(4-fluorophenyl)ethyl]sulfanyl-5-thiophen-2-yl-1,2,4-triazol-4-amine is C[C@@H](Sc1nnc(-c2cccs2)n1N)c1ccc(F)cc1.
What is the InChIKey of 3-[(1R)-1-(4-fluorophenyl)ethyl]sulfanyl-5-thiophen-2-yl-1,2,4-triazol-4-amine?
The InChIKey is ZXGSQHQNKPMKTL-SECBINFHSA-N. The full InChI is InChI=1S/C14H13FN4S2/c1-9(10-4-6-11(15)7-5-10)21-14-18-17-13(19(14)16)12-3-2-8-20-12/h2-9H,16H2,1H3/t9-/m1/s1.
What are the key properties of 3-[(1R)-1-(4-fluorophenyl)ethyl]sulfanyl-5-thiophen-2-yl-1,2,4-triazol-4-amine?
3-[(1R)-1-(4-fluorophenyl)ethyl]sulfanyl-5-thiophen-2-yl-1,2,4-triazol-4-amine has a molecular weight of 320.42 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-(4-fluorophenyl)ethyl]sulfanyl-5-thiophen-2-yl-1,2,4-triazol-4-amine is sourced from PubChem (CID 40881127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).