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

C13H11ClN4S2 — CID 10308613

IUPACN-(4-chlorophenyl)-3-(thiophen-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine
SMILESClc1ccc(Nc2nc(SCc3cccs3)n[nH]2)cc1
InChIInChI=1S/C13H11ClN4S2/c14-9-3-5-10(6-4-9)15-12-16-13(18-17-12)20-8-11-2-1-7-19-11/h1-7H,8H2,(H2,15,16,17,18)
InChIKeyPLLSRSRRCIBUTM-UHFFFAOYSA-N
MW322.85 g/mol
LogP4.56
Rot. Bonds5

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

N-(4-chlorophenyl)-3-(thiophen-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine (PubChem CID 10308613) has the molecular formula C13H11ClN4S2 and a molecular weight of 322.85 g/mol. Its IUPAC name is N-(4-chlorophenyl)-3-(thiophen-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound NameN-(4-chlorophenyl)-3-(thiophen-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine
PubChem CID10308613
Molecular FormulaC13H11ClN4S2
Molecular Weight322.85 g/mol
Exact Mass322.01
IUPAC NameN-(4-chlorophenyl)-3-(thiophen-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine
SMILESClc1ccc(Nc2nc(SCc3cccs3)n[nH]2)cc1
InChIInChI=1S/C13H11ClN4S2/c14-9-3-5-10(6-4-9)15-12-16-13(18-17-12)20-8-11-2-1-7-19-11/h1-7H,8H2,(H2,15,16,17,18)
InChIKeyPLLSRSRRCIBUTM-UHFFFAOYSA-N
XLogP4.56
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.85
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-3-(thiophen-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine?
The IUPAC name of N-(4-chlorophenyl)-3-(thiophen-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine (CID 10308613) is N-(4-chlorophenyl)-3-(thiophen-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for N-(4-chlorophenyl)-3-(thiophen-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine?
The canonical SMILES for N-(4-chlorophenyl)-3-(thiophen-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine is Clc1ccc(Nc2nc(SCc3cccs3)n[nH]2)cc1.
What is the InChIKey of N-(4-chlorophenyl)-3-(thiophen-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine?
The InChIKey is PLLSRSRRCIBUTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN4S2/c14-9-3-5-10(6-4-9)15-12-16-13(18-17-12)20-8-11-2-1-7-19-11/h1-7H,8H2,(H2,15,16,17,18).
What are the key properties of N-(4-chlorophenyl)-3-(thiophen-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine?
N-(4-chlorophenyl)-3-(thiophen-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine has a molecular weight of 322.85 g/mol, XLogP of 4.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-3-(thiophen-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 10308613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).