N-(4-methylphenyl)-3-(thiophen-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine

C14H14N4S2 — CID 16757344

IUPACN-(4-methylphenyl)-3-(thiophen-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine
SMILESCc1ccc(Nc2nc(SCc3cccs3)n[nH]2)cc1
InChIInChI=1S/C14H14N4S2/c1-10-4-6-11(7-5-10)15-13-16-14(18-17-13)20-9-12-3-2-8-19-12/h2-8H,9H2,1H3,(H2,15,16,17,18)
InChIKeyKFNSBLIJMLPHGP-UHFFFAOYSA-N
MW302.43 g/mol
LogP4.21
Rot. Bonds5

About N-(4-methylphenyl)-3-(thiophen-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine

N-(4-methylphenyl)-3-(thiophen-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine (PubChem CID 16757344) has the molecular formula C14H14N4S2 and a molecular weight of 302.43 g/mol. Its IUPAC name is N-(4-methylphenyl)-3-(thiophen-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound NameN-(4-methylphenyl)-3-(thiophen-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine
PubChem CID16757344
Molecular FormulaC14H14N4S2
Molecular Weight302.43 g/mol
Exact Mass302.07
IUPAC NameN-(4-methylphenyl)-3-(thiophen-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine
SMILESCc1ccc(Nc2nc(SCc3cccs3)n[nH]2)cc1
InChIInChI=1S/C14H14N4S2/c1-10-4-6-11(7-5-10)15-13-16-14(18-17-13)20-9-12-3-2-8-19-12/h2-8H,9H2,1H3,(H2,15,16,17,18)
InChIKeyKFNSBLIJMLPHGP-UHFFFAOYSA-N
XLogP4.21
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.43
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-3-(thiophen-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine?
The IUPAC name of N-(4-methylphenyl)-3-(thiophen-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine (CID 16757344) is N-(4-methylphenyl)-3-(thiophen-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for N-(4-methylphenyl)-3-(thiophen-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine?
The canonical SMILES for N-(4-methylphenyl)-3-(thiophen-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine is Cc1ccc(Nc2nc(SCc3cccs3)n[nH]2)cc1.
What is the InChIKey of N-(4-methylphenyl)-3-(thiophen-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine?
The InChIKey is KFNSBLIJMLPHGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4S2/c1-10-4-6-11(7-5-10)15-13-16-14(18-17-13)20-9-12-3-2-8-19-12/h2-8H,9H2,1H3,(H2,15,16,17,18).
What are the key properties of N-(4-methylphenyl)-3-(thiophen-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine?
N-(4-methylphenyl)-3-(thiophen-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine has a molecular weight of 302.43 g/mol, XLogP of 4.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-3-(thiophen-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 16757344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).