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

C16H17N5S — CID 129015982

IUPAC3-N-(3,5-dimethyl-4-phenylsulfanylphenyl)-1H-1,2,4-triazole-3,5-diamine
SMILESCc1cc(Nc2n[nH]c(N)n2)cc(C)c1Sc1ccccc1
InChIInChI=1S/C16H17N5S/c1-10-8-12(18-16-19-15(17)20-21-16)9-11(2)14(10)22-13-6-4-3-5-7-13/h3-9H,1-2H3,(H4,17,18,19,20,21)
InChIKeyJQQBAIWYIFEWLS-UHFFFAOYSA-N
MW311.41 g/mol
LogP3.90
Rot. Bonds4

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

3-N-(3,5-dimethyl-4-phenylsulfanylphenyl)-1H-1,2,4-triazole-3,5-diamine (PubChem CID 129015982) has the molecular formula C16H17N5S and a molecular weight of 311.41 g/mol. Its IUPAC name is 3-N-(3,5-dimethyl-4-phenylsulfanylphenyl)-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-(3,5-dimethyl-4-phenylsulfanylphenyl)-1H-1,2,4-triazole-3,5-diamine
PubChem CID129015982
Molecular FormulaC16H17N5S
Molecular Weight311.41 g/mol
Exact Mass311.12
IUPAC Name3-N-(3,5-dimethyl-4-phenylsulfanylphenyl)-1H-1,2,4-triazole-3,5-diamine
SMILESCc1cc(Nc2n[nH]c(N)n2)cc(C)c1Sc1ccccc1
InChIInChI=1S/C16H17N5S/c1-10-8-12(18-16-19-15(17)20-21-16)9-11(2)14(10)22-13-6-4-3-5-7-13/h3-9H,1-2H3,(H4,17,18,19,20,21)
InChIKeyJQQBAIWYIFEWLS-UHFFFAOYSA-N
XLogP3.90
TPSA79.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dimethylbenzoate
CID 129132060
3-N-[3-(methylsulfanylamino)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 129131941
3-N-(3-methyl-5-phenylmethoxyphenyl)-1H-1,2,4-triazole-3,5-diamine
CID 129016148
3-N-(3-tert-butylphenyl)-1H-1,2,4-triazole-3,5-diamine
CID 72715650
3-N-(4-methyl-3-nitrosophenyl)-1H-1,2,4-triazole-3,5-diamine
CID 129131953
3-N-(3-bromophenyl)-1H-1,2,4-triazole-3,5-diamine
CID 72715731
3-N-(2,5-dimethylphenyl)-1H-1,2,4-triazole-3,5-diamine
CID 100786207
3-N-(4-fluorophenyl)-1H-1,2,4-triazole-3,5-diamine
CID 66490179
3-N-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 129132072
3-N-(3,6-dimethyl-2-pyridinyl)-1H-1,2,4-triazole-3,5-diamine
CID 70093872
3-N-(3,5-dichloro-4-pyridin-4-ylphenyl)-1H-1,2,4-triazole-3,5-diamine
CID 85472516
3-N-[3-chloro-4-(2-fluorophenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 118632476

Frequently Asked Questions

What is the IUPAC name of 3-N-(3,5-dimethyl-4-phenylsulfanylphenyl)-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-(3,5-dimethyl-4-phenylsulfanylphenyl)-1H-1,2,4-triazole-3,5-diamine (CID 129015982) is 3-N-(3,5-dimethyl-4-phenylsulfanylphenyl)-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-(3,5-dimethyl-4-phenylsulfanylphenyl)-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-(3,5-dimethyl-4-phenylsulfanylphenyl)-1H-1,2,4-triazole-3,5-diamine is Cc1cc(Nc2n[nH]c(N)n2)cc(C)c1Sc1ccccc1.
What is the InChIKey of 3-N-(3,5-dimethyl-4-phenylsulfanylphenyl)-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is JQQBAIWYIFEWLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5S/c1-10-8-12(18-16-19-15(17)20-21-16)9-11(2)14(10)22-13-6-4-3-5-7-13/h3-9H,1-2H3,(H4,17,18,19,20,21).
What are the key properties of 3-N-(3,5-dimethyl-4-phenylsulfanylphenyl)-1H-1,2,4-triazole-3,5-diamine?
3-N-(3,5-dimethyl-4-phenylsulfanylphenyl)-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 311.41 g/mol, XLogP of 3.90, 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-dimethyl-4-phenylsulfanylphenyl)-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 129015982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).