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

C13H12N4S2 — CID 10286210

IUPACN-phenyl-3-(thiophen-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine
SMILESc1ccc(Nc2nc(SCc3cccs3)n[nH]2)cc1
InChIInChI=1S/C13H12N4S2/c1-2-5-10(6-3-1)14-12-15-13(17-16-12)19-9-11-7-4-8-18-11/h1-8H,9H2,(H2,14,15,16,17)
InChIKeyZFDIBBRTRVLKAH-UHFFFAOYSA-N
MW288.40 g/mol
LogP3.90
Rot. Bonds5

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

N-phenyl-3-(thiophen-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine (PubChem CID 10286210) has the molecular formula C13H12N4S2 and a molecular weight of 288.40 g/mol. Its IUPAC name is N-phenyl-3-(thiophen-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound NameN-phenyl-3-(thiophen-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine
PubChem CID10286210
Molecular FormulaC13H12N4S2
Molecular Weight288.40 g/mol
Exact Mass288.05
IUPAC NameN-phenyl-3-(thiophen-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine
SMILESc1ccc(Nc2nc(SCc3cccs3)n[nH]2)cc1
InChIInChI=1S/C13H12N4S2/c1-2-5-10(6-3-1)14-12-15-13(17-16-12)19-9-11-7-4-8-18-11/h1-8H,9H2,(H2,14,15,16,17)
InChIKeyZFDIBBRTRVLKAH-UHFFFAOYSA-N
XLogP3.90
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.40
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-Isopropylphenyl)-3-[(2-Thienylmethyl)thio]-1h-1,2,4-Triazol-5-Amine
CID 16129576
5-[(3-methylbut-2-en-1-yl)sulfanyl]-N-phenyl-4H-1,2,4-triazol-3-amine
CID 16756267
5-(methylsulfanyl)-N-phenyl-4H-1,2,4-triazol-3-amine
CID 10198172
N-(4-methylphenyl)-5-[(thiophen-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-amine
CID 16757344
5-[(3-methylbutyl)sulfanyl]-N-phenyl-4H-1,2,4-triazol-3-amine
CID 16756266
1-Phenyl-N*3*-thiophen-2-ylmethyl-1H-[1,2,4]triazole-3,5-diamine
CID 651954
3-[(5-chlorothiophen-2-yl)methylsulfanyl]-N-(4-fluorophenyl)-1H-1,2,4-triazol-5-amine
CID 69420652
3-[(3-chlorothiophen-2-yl)methylsulfanyl]-N-(4-fluorophenyl)-1H-1,2,4-triazol-5-amine
CID 69421576
N-(4-fluorophenyl)-3-[(3-methylthiophen-2-yl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 69423325
N-(4-fluorophenyl)-3-[(5-methylthiophen-2-yl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 69423747
N-(4-fluorophenyl)-3-(thiophen-3-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine
CID 69423761
3-[(5-bromothiophen-2-yl)methylsulfanyl]-N-(4-fluorophenyl)-1H-1,2,4-triazol-5-amine
CID 69424015

Frequently Asked Questions

What is the IUPAC name of N-phenyl-3-(thiophen-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine?
The IUPAC name of N-phenyl-3-(thiophen-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine (CID 10286210) is N-phenyl-3-(thiophen-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for N-phenyl-3-(thiophen-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine?
The canonical SMILES for N-phenyl-3-(thiophen-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine is c1ccc(Nc2nc(SCc3cccs3)n[nH]2)cc1.
What is the InChIKey of N-phenyl-3-(thiophen-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine?
The InChIKey is ZFDIBBRTRVLKAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4S2/c1-2-5-10(6-3-1)14-12-15-13(17-16-12)19-9-11-7-4-8-18-11/h1-8H,9H2,(H2,14,15,16,17).
What are the key properties of N-phenyl-3-(thiophen-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine?
N-phenyl-3-(thiophen-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine has a molecular weight of 288.40 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-3-(thiophen-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 10286210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).