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

C16H17N5O2S — CID 10125949

IUPACN-(3,4-dimethoxyphenyl)-3-(pyridin-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine
SMILESCOc1ccc(Nc2nc(SCc3ccccn3)n[nH]2)cc1OC
InChIInChI=1S/C16H17N5O2S/c1-22-13-7-6-11(9-14(13)23-2)18-15-19-16(21-20-15)24-10-12-5-3-4-8-17-12/h3-9H,10H2,1-2H3,(H2,18,19,20,21)
InChIKeyXIBHPGXOPSUQJK-UHFFFAOYSA-N
MW343.41 g/mol
LogP3.25
Rot. Bonds7

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

N-(3,4-dimethoxyphenyl)-3-(pyridin-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine (PubChem CID 10125949) has the molecular formula C16H17N5O2S and a molecular weight of 343.41 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)-3-(pyridin-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound NameN-(3,4-dimethoxyphenyl)-3-(pyridin-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine
PubChem CID10125949
Molecular FormulaC16H17N5O2S
Molecular Weight343.41 g/mol
Exact Mass343.11
IUPAC NameN-(3,4-dimethoxyphenyl)-3-(pyridin-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine
SMILESCOc1ccc(Nc2nc(SCc3ccccn3)n[nH]2)cc1OC
InChIInChI=1S/C16H17N5O2S/c1-22-13-7-6-11(9-14(13)23-2)18-15-19-16(21-20-15)24-10-12-5-3-4-8-17-12/h3-9H,10H2,1-2H3,(H2,18,19,20,21)
InChIKeyXIBHPGXOPSUQJK-UHFFFAOYSA-N
XLogP3.25
TPSA84.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethoxyphenyl)-3-(pyridin-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine?
The IUPAC name of N-(3,4-dimethoxyphenyl)-3-(pyridin-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine (CID 10125949) is N-(3,4-dimethoxyphenyl)-3-(pyridin-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for N-(3,4-dimethoxyphenyl)-3-(pyridin-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine?
The canonical SMILES for N-(3,4-dimethoxyphenyl)-3-(pyridin-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine is COc1ccc(Nc2nc(SCc3ccccn3)n[nH]2)cc1OC.
What is the InChIKey of N-(3,4-dimethoxyphenyl)-3-(pyridin-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine?
The InChIKey is XIBHPGXOPSUQJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O2S/c1-22-13-7-6-11(9-14(13)23-2)18-15-19-16(21-20-15)24-10-12-5-3-4-8-17-12/h3-9H,10H2,1-2H3,(H2,18,19,20,21).
What are the key properties of N-(3,4-dimethoxyphenyl)-3-(pyridin-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine?
N-(3,4-dimethoxyphenyl)-3-(pyridin-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine has a molecular weight of 343.41 g/mol, XLogP of 3.25, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethoxyphenyl)-3-(pyridin-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 10125949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).