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

C14H13FN4S2 — CID 69423747

IUPACN-(4-fluorophenyl)-3-[(5-methylthiophen-2-yl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
SMILESCc1ccc(CSc2n[nH]c(Nc3ccc(F)cc3)n2)s1
InChIInChI=1S/C14H13FN4S2/c1-9-2-7-12(21-9)8-20-14-17-13(18-19-14)16-11-5-3-10(15)4-6-11/h2-7H,8H2,1H3,(H2,16,17,18,19)
InChIKeyKVTHWCYWQZYLLY-UHFFFAOYSA-N
MW320.42 g/mol
LogP4.35
Rot. Bonds5

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

N-(4-fluorophenyl)-3-[(5-methylthiophen-2-yl)methylsulfanyl]-1H-1,2,4-triazol-5-amine (PubChem CID 69423747) has the molecular formula C14H13FN4S2 and a molecular weight of 320.42 g/mol. Its IUPAC name is N-(4-fluorophenyl)-3-[(5-methylthiophen-2-yl)methylsulfanyl]-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound NameN-(4-fluorophenyl)-3-[(5-methylthiophen-2-yl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
PubChem CID69423747
Molecular FormulaC14H13FN4S2
Molecular Weight320.42 g/mol
Exact Mass320.06
IUPAC NameN-(4-fluorophenyl)-3-[(5-methylthiophen-2-yl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
SMILESCc1ccc(CSc2n[nH]c(Nc3ccc(F)cc3)n2)s1
InChIInChI=1S/C14H13FN4S2/c1-9-2-7-12(21-9)8-20-14-17-13(18-19-14)16-11-5-3-10(15)4-6-11/h2-7H,8H2,1H3,(H2,16,17,18,19)
InChIKeyKVTHWCYWQZYLLY-UHFFFAOYSA-N
XLogP4.35
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.42
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-3-[(5-methylthiophen-2-yl)methylsulfanyl]-1H-1,2,4-triazol-5-amine?
The IUPAC name of N-(4-fluorophenyl)-3-[(5-methylthiophen-2-yl)methylsulfanyl]-1H-1,2,4-triazol-5-amine (CID 69423747) is N-(4-fluorophenyl)-3-[(5-methylthiophen-2-yl)methylsulfanyl]-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for N-(4-fluorophenyl)-3-[(5-methylthiophen-2-yl)methylsulfanyl]-1H-1,2,4-triazol-5-amine?
The canonical SMILES for N-(4-fluorophenyl)-3-[(5-methylthiophen-2-yl)methylsulfanyl]-1H-1,2,4-triazol-5-amine is Cc1ccc(CSc2n[nH]c(Nc3ccc(F)cc3)n2)s1.
What is the InChIKey of N-(4-fluorophenyl)-3-[(5-methylthiophen-2-yl)methylsulfanyl]-1H-1,2,4-triazol-5-amine?
The InChIKey is KVTHWCYWQZYLLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN4S2/c1-9-2-7-12(21-9)8-20-14-17-13(18-19-14)16-11-5-3-10(15)4-6-11/h2-7H,8H2,1H3,(H2,16,17,18,19).
What are the key properties of N-(4-fluorophenyl)-3-[(5-methylthiophen-2-yl)methylsulfanyl]-1H-1,2,4-triazol-5-amine?
N-(4-fluorophenyl)-3-[(5-methylthiophen-2-yl)methylsulfanyl]-1H-1,2,4-triazol-5-amine has a molecular weight of 320.42 g/mol, XLogP of 4.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-3-[(5-methylthiophen-2-yl)methylsulfanyl]-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 69423747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).