N-(4-methoxyphenyl)-3-(pyridin-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine

C15H15N5OS — CID 16757346

IUPACN-(4-methoxyphenyl)-3-(pyridin-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine
SMILESCOc1ccc(Nc2nc(SCc3ccccn3)n[nH]2)cc1
InChIInChI=1S/C15H15N5OS/c1-21-13-7-5-11(6-8-13)17-14-18-15(20-19-14)22-10-12-4-2-3-9-16-12/h2-9H,10H2,1H3,(H2,17,18,19,20)
InChIKeyVBPOLWXUEVAPAM-UHFFFAOYSA-N
MW313.39 g/mol
LogP3.24
Rot. Bonds6

About N-(4-methoxyphenyl)-3-(pyridin-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine

N-(4-methoxyphenyl)-3-(pyridin-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine (PubChem CID 16757346) has the molecular formula C15H15N5OS and a molecular weight of 313.39 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-3-(pyridin-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-3-(pyridin-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine
PubChem CID16757346
Molecular FormulaC15H15N5OS
Molecular Weight313.39 g/mol
Exact Mass313.10
IUPAC NameN-(4-methoxyphenyl)-3-(pyridin-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine
SMILESCOc1ccc(Nc2nc(SCc3ccccn3)n[nH]2)cc1
InChIInChI=1S/C15H15N5OS/c1-21-13-7-5-11(6-8-13)17-14-18-15(20-19-14)22-10-12-4-2-3-9-16-12/h2-9H,10H2,1H3,(H2,17,18,19,20)
InChIKeyVBPOLWXUEVAPAM-UHFFFAOYSA-N
XLogP3.24
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.39
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-methoxyphenyl)-5-[(pyridin-4-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-amine
CID 9861602
N-(3,4-dimethoxyphenyl)-5-[(pyridin-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-amine
CID 10125949
N-(3,4-dimethoxyphenyl)-5-[(pyridin-4-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-amine
CID 16757451
N-(2-Methoxy-phenyl)-2-(5-pyridin-2-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 3161718
N-(4-Methoxy-phenyl)-2-(5-pyridin-2-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 3161723
2-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine
CID 661041
N-(4-Methoxy-phenyl)-6-(4-methyl-pyrimidin-2-ylsulfanylmethyl)-[1,3,5]triazine-2,4-diamine
CID 1090234
4-methoxy-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]aniline
CID 43839997
N-(4-methoxyphenyl)-4-(2-pyridinyl)-1,3-thiazol-2-amine
CID 704395
N-(4-methoxyphenyl)-2-{[4-methyl-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 1150544
2-((4-amino-5-(pyridin-2-yl)-4H-1,2,4-triazol-3-yl)thio)-N-(4-methoxyphenyl)acetamide
CID 663006
N-(4-methoxyphenyl)-2-{[4-(prop-2-en-1-yl)-5-(pyrazin-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 1949988

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-3-(pyridin-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine?
The IUPAC name of N-(4-methoxyphenyl)-3-(pyridin-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine (CID 16757346) is N-(4-methoxyphenyl)-3-(pyridin-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for N-(4-methoxyphenyl)-3-(pyridin-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine?
The canonical SMILES for N-(4-methoxyphenyl)-3-(pyridin-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine is COc1ccc(Nc2nc(SCc3ccccn3)n[nH]2)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-3-(pyridin-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine?
The InChIKey is VBPOLWXUEVAPAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5OS/c1-21-13-7-5-11(6-8-13)17-14-18-15(20-19-14)22-10-12-4-2-3-9-16-12/h2-9H,10H2,1H3,(H2,17,18,19,20).
What are the key properties of N-(4-methoxyphenyl)-3-(pyridin-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine?
N-(4-methoxyphenyl)-3-(pyridin-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine has a molecular weight of 313.39 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-3-(pyridin-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 16757346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).