3-N-(3,5-dichloro-4-phenylsulfanylphenyl)-1H-1,2,4-triazole-3,5-diamine

C14H11Cl2N5S — CID 77105200

IUPAC3-N-(3,5-dichloro-4-phenylsulfanylphenyl)-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2cc(Cl)c(Sc3ccccc3)c(Cl)c2)n[nH]1
InChIInChI=1S/C14H11Cl2N5S/c15-10-6-8(18-14-19-13(17)20-21-14)7-11(16)12(10)22-9-4-2-1-3-5-9/h1-7H,(H4,17,18,19,20,21)
InChIKeyRAESLYGEKCZUQG-UHFFFAOYSA-N
MW352.25 g/mol
LogP4.59
Rot. Bonds4

About 3-N-(3,5-dichloro-4-phenylsulfanylphenyl)-1H-1,2,4-triazole-3,5-diamine

3-N-(3,5-dichloro-4-phenylsulfanylphenyl)-1H-1,2,4-triazole-3,5-diamine (PubChem CID 77105200) has the molecular formula C14H11Cl2N5S and a molecular weight of 352.25 g/mol. Its IUPAC name is 3-N-(3,5-dichloro-4-phenylsulfanylphenyl)-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-(3,5-dichloro-4-phenylsulfanylphenyl)-1H-1,2,4-triazole-3,5-diamine
PubChem CID77105200
Molecular FormulaC14H11Cl2N5S
Molecular Weight352.25 g/mol
Exact Mass351.01
IUPAC Name3-N-(3,5-dichloro-4-phenylsulfanylphenyl)-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2cc(Cl)c(Sc3ccccc3)c(Cl)c2)n[nH]1
InChIInChI=1S/C14H11Cl2N5S/c15-10-6-8(18-14-19-13(17)20-21-14)7-11(16)12(10)22-9-4-2-1-3-5-9/h1-7H,(H4,17,18,19,20,21)
InChIKeyRAESLYGEKCZUQG-UHFFFAOYSA-N
XLogP4.59
TPSA79.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.25
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-N-(3,5-dichloro-4-phenylsulfanylphenyl)-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-(3,5-dichloro-4-phenylsulfanylphenyl)-1H-1,2,4-triazole-3,5-diamine (CID 77105200) is 3-N-(3,5-dichloro-4-phenylsulfanylphenyl)-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-(3,5-dichloro-4-phenylsulfanylphenyl)-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-(3,5-dichloro-4-phenylsulfanylphenyl)-1H-1,2,4-triazole-3,5-diamine is Nc1nc(Nc2cc(Cl)c(Sc3ccccc3)c(Cl)c2)n[nH]1.
What is the InChIKey of 3-N-(3,5-dichloro-4-phenylsulfanylphenyl)-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is RAESLYGEKCZUQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2N5S/c15-10-6-8(18-14-19-13(17)20-21-14)7-11(16)12(10)22-9-4-2-1-3-5-9/h1-7H,(H4,17,18,19,20,21).
What are the key properties of 3-N-(3,5-dichloro-4-phenylsulfanylphenyl)-1H-1,2,4-triazole-3,5-diamine?
3-N-(3,5-dichloro-4-phenylsulfanylphenyl)-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 352.25 g/mol, XLogP of 4.59, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(3,5-dichloro-4-phenylsulfanylphenyl)-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 77105200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).