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

C15H16ClN5S — CID 90303818

IUPAC3-(3-chloro-4-phenylsulfanylphenyl)-3-N-methyl-1,2-dihydro-1,2,4-triazole-3,5-diamine
SMILESCNC1(c2ccc(Sc3ccccc3)c(Cl)c2)N=C(N)NN1
InChIInChI=1S/C15H16ClN5S/c1-18-15(19-14(17)20-21-15)10-7-8-13(12(16)9-10)22-11-5-3-2-4-6-11/h2-9,18,21H,1H3,(H3,17,19,20)
InChIKeyFWGNXLUZLGGIGS-UHFFFAOYSA-N
MW333.85 g/mol
LogP2.24
Rot. Bonds4

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

3-(3-chloro-4-phenylsulfanylphenyl)-3-N-methyl-1,2-dihydro-1,2,4-triazole-3,5-diamine (PubChem CID 90303818) has the molecular formula C15H16ClN5S and a molecular weight of 333.85 g/mol. Its IUPAC name is 3-(3-chloro-4-phenylsulfanylphenyl)-3-N-methyl-1,2-dihydro-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-(3-chloro-4-phenylsulfanylphenyl)-3-N-methyl-1,2-dihydro-1,2,4-triazole-3,5-diamine
PubChem CID90303818
Molecular FormulaC15H16ClN5S
Molecular Weight333.85 g/mol
Exact Mass333.08
IUPAC Name3-(3-chloro-4-phenylsulfanylphenyl)-3-N-methyl-1,2-dihydro-1,2,4-triazole-3,5-diamine
SMILESCNC1(c2ccc(Sc3ccccc3)c(Cl)c2)N=C(N)NN1
InChIInChI=1S/C15H16ClN5S/c1-18-15(19-14(17)20-21-15)10-7-8-13(12(16)9-10)22-11-5-3-2-4-6-11/h2-9,18,21H,1H3,(H3,17,19,20)
InChIKeyFWGNXLUZLGGIGS-UHFFFAOYSA-N
XLogP2.24
TPSA74.47 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.85
LogP ≤ 52.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-phenylsulfanylphenyl)-3-N-methyl-1,2-dihydro-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-(3-chloro-4-phenylsulfanylphenyl)-3-N-methyl-1,2-dihydro-1,2,4-triazole-3,5-diamine (CID 90303818) is 3-(3-chloro-4-phenylsulfanylphenyl)-3-N-methyl-1,2-dihydro-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-(3-chloro-4-phenylsulfanylphenyl)-3-N-methyl-1,2-dihydro-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-(3-chloro-4-phenylsulfanylphenyl)-3-N-methyl-1,2-dihydro-1,2,4-triazole-3,5-diamine is CNC1(c2ccc(Sc3ccccc3)c(Cl)c2)N=C(N)NN1.
What is the InChIKey of 3-(3-chloro-4-phenylsulfanylphenyl)-3-N-methyl-1,2-dihydro-1,2,4-triazole-3,5-diamine?
The InChIKey is FWGNXLUZLGGIGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN5S/c1-18-15(19-14(17)20-21-15)10-7-8-13(12(16)9-10)22-11-5-3-2-4-6-11/h2-9,18,21H,1H3,(H3,17,19,20).
What are the key properties of 3-(3-chloro-4-phenylsulfanylphenyl)-3-N-methyl-1,2-dihydro-1,2,4-triazole-3,5-diamine?
3-(3-chloro-4-phenylsulfanylphenyl)-3-N-methyl-1,2-dihydro-1,2,4-triazole-3,5-diamine has a molecular weight of 333.85 g/mol, XLogP of 2.24, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-phenylsulfanylphenyl)-3-N-methyl-1,2-dihydro-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 90303818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).