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

C15H14ClN5S — CID 77105202

IUPAC3-N-(3-chloro-4-phenylsulfanylphenyl)-3-N-methyl-1H-1,2,4-triazole-3,5-diamine
SMILESCN(c1ccc(Sc2ccccc2)c(Cl)c1)c1n[nH]c(N)n1
InChIInChI=1S/C15H14ClN5S/c1-21(15-18-14(17)19-20-15)10-7-8-13(12(16)9-10)22-11-5-3-2-4-6-11/h2-9H,1H3,(H3,17,18,19,20)
InChIKeyFEBJOPLAEJOPNC-UHFFFAOYSA-N
MW331.83 g/mol
LogP3.96
Rot. Bonds4

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

3-N-(3-chloro-4-phenylsulfanylphenyl)-3-N-methyl-1H-1,2,4-triazole-3,5-diamine (PubChem CID 77105202) has the molecular formula C15H14ClN5S and a molecular weight of 331.83 g/mol. Its IUPAC name is 3-N-(3-chloro-4-phenylsulfanylphenyl)-3-N-methyl-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-(3-chloro-4-phenylsulfanylphenyl)-3-N-methyl-1H-1,2,4-triazole-3,5-diamine
PubChem CID77105202
Molecular FormulaC15H14ClN5S
Molecular Weight331.83 g/mol
Exact Mass331.07
IUPAC Name3-N-(3-chloro-4-phenylsulfanylphenyl)-3-N-methyl-1H-1,2,4-triazole-3,5-diamine
SMILESCN(c1ccc(Sc2ccccc2)c(Cl)c1)c1n[nH]c(N)n1
InChIInChI=1S/C15H14ClN5S/c1-21(15-18-14(17)19-20-15)10-7-8-13(12(16)9-10)22-11-5-3-2-4-6-11/h2-9H,1H3,(H3,17,18,19,20)
InChIKeyFEBJOPLAEJOPNC-UHFFFAOYSA-N
XLogP3.96
TPSA70.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.83
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-N-(3-chloro-4-phenylsulfanylphenyl)-3-N-methyl-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-(3-chloro-4-phenylsulfanylphenyl)-3-N-methyl-1H-1,2,4-triazole-3,5-diamine (CID 77105202) is 3-N-(3-chloro-4-phenylsulfanylphenyl)-3-N-methyl-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-(3-chloro-4-phenylsulfanylphenyl)-3-N-methyl-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-(3-chloro-4-phenylsulfanylphenyl)-3-N-methyl-1H-1,2,4-triazole-3,5-diamine is CN(c1ccc(Sc2ccccc2)c(Cl)c1)c1n[nH]c(N)n1.
What is the InChIKey of 3-N-(3-chloro-4-phenylsulfanylphenyl)-3-N-methyl-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is FEBJOPLAEJOPNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN5S/c1-21(15-18-14(17)19-20-15)10-7-8-13(12(16)9-10)22-11-5-3-2-4-6-11/h2-9H,1H3,(H3,17,18,19,20).
What are the key properties of 3-N-(3-chloro-4-phenylsulfanylphenyl)-3-N-methyl-1H-1,2,4-triazole-3,5-diamine?
3-N-(3-chloro-4-phenylsulfanylphenyl)-3-N-methyl-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 331.83 g/mol, XLogP of 3.96, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(3-chloro-4-phenylsulfanylphenyl)-3-N-methyl-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 77105202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).