3-N-[[2-chloro-6-(4-methylsulfanylphenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine

C16H16ClN5OS — CID 118297760

IUPAC3-N-[[2-chloro-6-(4-methylsulfanylphenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine
SMILESCSc1ccc(Oc2cccc(Cl)c2CNc2n[nH]c(N)n2)cc1
InChIInChI=1S/C16H16ClN5OS/c1-24-11-7-5-10(6-8-11)23-14-4-2-3-13(17)12(14)9-19-16-20-15(18)21-22-16/h2-8H,9H2,1H3,(H4,18,19,20,21,22)
InChIKeyZDAURRZILUFDPY-UHFFFAOYSA-N
MW361.86 g/mol
LogP4.17
Rot. Bonds6

About 3-N-[[2-chloro-6-(4-methylsulfanylphenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine

3-N-[[2-chloro-6-(4-methylsulfanylphenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine (PubChem CID 118297760) has the molecular formula C16H16ClN5OS and a molecular weight of 361.86 g/mol. Its IUPAC name is 3-N-[[2-chloro-6-(4-methylsulfanylphenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-[[2-chloro-6-(4-methylsulfanylphenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine
PubChem CID118297760
Molecular FormulaC16H16ClN5OS
Molecular Weight361.86 g/mol
Exact Mass361.08
IUPAC Name3-N-[[2-chloro-6-(4-methylsulfanylphenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine
SMILESCSc1ccc(Oc2cccc(Cl)c2CNc2n[nH]c(N)n2)cc1
InChIInChI=1S/C16H16ClN5OS/c1-24-11-7-5-10(6-8-11)23-14-4-2-3-13(17)12(14)9-19-16-20-15(18)21-22-16/h2-8H,9H2,1H3,(H4,18,19,20,21,22)
InChIKeyZDAURRZILUFDPY-UHFFFAOYSA-N
XLogP4.17
TPSA88.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.86
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-N-[[2-chloro-6-(4-methylsulfanylphenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine with MolForge

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Related Compounds

3-N-[(2-chloro-6-naphthalen-1-yloxyphenyl)methyl]-1H-1,2,4-triazole-3,5-diamine
CID 91827407
3-[2-[[(5-amino-1H-1,2,4-triazol-3-yl)amino]methyl]-3-chlorophenoxy]benzaldehyde
CID 163683627
3-N-[[2-chloro-6-(2-ethoxy-4-methylphenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine
CID 118297736
3-N-[(4-phenoxyphenyl)methyl]-1H-1,2,4-triazole-3,5-diamine
CID 71420765
1-chloro-2-(4-methylsulfanylphenoxy)benzene
CID 141024023
3-N-[[2-(3,5-dimethoxyphenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine
CID 155561208
2-chloro-N'-hydroxy-6-(4-methylsulfanylphenoxy)benzenecarboximidamide
CID 77003464
N-[[2-chloro-6-(4-chlorophenoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 63553109
5-(3-amino-4-methoxyphenyl)-N-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-amine
CID 130429224
1-[2-chloro-6-(3,4-dichlorophenoxy)phenyl]-N-methylmethanamine
CID 63552208
1-[3-chloro-4-(4-methylsulfanylphenoxy)phenyl]-N-methylmethanamine
CID 81155007
2-N-[(2-chloro-6-methoxyphenyl)methyl]-4-methoxybenzene-1,2-diamine
CID 103291752

Frequently Asked Questions

What is the IUPAC name of 3-N-[[2-chloro-6-(4-methylsulfanylphenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-[[2-chloro-6-(4-methylsulfanylphenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine (CID 118297760) is 3-N-[[2-chloro-6-(4-methylsulfanylphenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-[[2-chloro-6-(4-methylsulfanylphenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-[[2-chloro-6-(4-methylsulfanylphenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine is CSc1ccc(Oc2cccc(Cl)c2CNc2n[nH]c(N)n2)cc1.
What is the InChIKey of 3-N-[[2-chloro-6-(4-methylsulfanylphenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is ZDAURRZILUFDPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN5OS/c1-24-11-7-5-10(6-8-11)23-14-4-2-3-13(17)12(14)9-19-16-20-15(18)21-22-16/h2-8H,9H2,1H3,(H4,18,19,20,21,22).
What are the key properties of 3-N-[[2-chloro-6-(4-methylsulfanylphenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine?
3-N-[[2-chloro-6-(4-methylsulfanylphenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 361.86 g/mol, XLogP of 4.17, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[[2-chloro-6-(4-methylsulfanylphenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 118297760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).