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

C13H11FN4S2 — CID 1491543

IUPAC3-[(3-fluorophenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine
SMILESNn1c(SCc2cccc(F)c2)nnc1-c1cccs1
InChIInChI=1S/C13H11FN4S2/c14-10-4-1-3-9(7-10)8-20-13-17-16-12(18(13)15)11-5-2-6-19-11/h1-7H,8,15H2
InChIKeyPVXGSYCMJKXZLV-UHFFFAOYSA-N
MW306.39 g/mol
LogP3.15
Rot. Bonds4

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

3-[(3-fluorophenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine (PubChem CID 1491543) has the molecular formula C13H11FN4S2 and a molecular weight of 306.39 g/mol. Its IUPAC name is 3-[(3-fluorophenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[(3-fluorophenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine
PubChem CID1491543
Molecular FormulaC13H11FN4S2
Molecular Weight306.39 g/mol
Exact Mass306.04
IUPAC Name3-[(3-fluorophenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine
SMILESNn1c(SCc2cccc(F)c2)nnc1-c1cccs1
InChIInChI=1S/C13H11FN4S2/c14-10-4-1-3-9(7-10)8-20-13-17-16-12(18(13)15)11-5-2-6-19-11/h1-7H,8,15H2
InChIKeyPVXGSYCMJKXZLV-UHFFFAOYSA-N
XLogP3.15
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(6-fluoroquinolin-8-yl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine
CID 38829878
3-(3-chlorophenyl)-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 938114
3-[(3-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine
CID 931784
3-[(3-fluorophenyl)methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine
CID 78761349
3-(difluoromethyl)-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 91685675
4-benzyl-3-[(4-fluorophenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole
CID 112774208
4-methyl-3-thiophen-2-yl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 2001525
3-(3-ethoxyphenyl)-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 933921
3-[(1R)-1-(4-fluorophenyl)ethyl]sulfanyl-5-thiophen-2-yl-1,2,4-triazol-4-amine
CID 40881127
3-[(4-fluorophenyl)methylsulfanyl]-4-propyl-5-thiophen-2-yl-1,2,4-triazole
CID 19725635
4-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butanenitrile
CID 47105944
2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 55354994

Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluorophenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine?
The IUPAC name of 3-[(3-fluorophenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine (CID 1491543) is 3-[(3-fluorophenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[(3-fluorophenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[(3-fluorophenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine is Nn1c(SCc2cccc(F)c2)nnc1-c1cccs1.
What is the InChIKey of 3-[(3-fluorophenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine?
The InChIKey is PVXGSYCMJKXZLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN4S2/c14-10-4-1-3-9(7-10)8-20-13-17-16-12(18(13)15)11-5-2-6-19-11/h1-7H,8,15H2.
What are the key properties of 3-[(3-fluorophenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine?
3-[(3-fluorophenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine has a molecular weight of 306.39 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluorophenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine is sourced from PubChem (CID 1491543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).