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

C16H17N5O2S — CID 16757451

IUPACN-(3,4-dimethoxyphenyl)-3-(pyridin-4-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine
SMILESCOc1ccc(Nc2nc(SCc3ccncc3)n[nH]2)cc1OC
InChIInChI=1S/C16H17N5O2S/c1-22-13-4-3-12(9-14(13)23-2)18-15-19-16(21-20-15)24-10-11-5-7-17-8-6-11/h3-9H,10H2,1-2H3,(H2,18,19,20,21)
InChIKeyRLCZVJZYWZGSPD-UHFFFAOYSA-N
MW343.41 g/mol
LogP3.25
Rot. Bonds7

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

N-(3,4-dimethoxyphenyl)-3-(pyridin-4-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine (PubChem CID 16757451) has the molecular formula C16H17N5O2S and a molecular weight of 343.41 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)-3-(pyridin-4-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound NameN-(3,4-dimethoxyphenyl)-3-(pyridin-4-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine
PubChem CID16757451
Molecular FormulaC16H17N5O2S
Molecular Weight343.41 g/mol
Exact Mass343.11
IUPAC NameN-(3,4-dimethoxyphenyl)-3-(pyridin-4-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine
SMILESCOc1ccc(Nc2nc(SCc3ccncc3)n[nH]2)cc1OC
InChIInChI=1S/C16H17N5O2S/c1-22-13-4-3-12(9-14(13)23-2)18-15-19-16(21-20-15)24-10-11-5-7-17-8-6-11/h3-9H,10H2,1-2H3,(H2,18,19,20,21)
InChIKeyRLCZVJZYWZGSPD-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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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-(4-methoxyphenyl)-5-[(pyridin-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-amine
CID 16757346
5-(benzylsulfanyl)-N-(3,4-dimethoxyphenyl)-4H-1,2,4-triazol-3-amine
CID 16757446
N-(2,3-Dihydro-1,4-benzodioxin-6-YL)-2-{[4-ethyl-5-(4-pyridinyl)-4H-1,2,4-triazol-3-YL]sulfanyl}acetamide
CID 1071797
3-N-(3,4-dimethoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine
CID 56595558
N-(2,3-Dihydro-1,4-benzodioxin-6-YL)-2-((4-ethyl-5-(3-pyridinyl)-4H-1,2,4-triazol-3-YL)sulfanyl)acetamide
CID 1071820
2-(((3-(2,3-Dimethoxyphenyl)-1H-1,2,4-triazol-5-yl)thio)methyl)pyridine
CID 57330888
2-[(4-amino-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-benzodioxol-5-yl)acetamide
CID 1242202
N-(3,4-Dimethoxy-phenyl)-2-(4-phenyl-5-pyridin-2-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 1959713
2-{[4-amino-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 2218754
N-(3,4-dimethoxyphenyl)-2-{[6-(pyridin-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl}acetamide
CID 16194811

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethoxyphenyl)-3-(pyridin-4-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine?
The IUPAC name of N-(3,4-dimethoxyphenyl)-3-(pyridin-4-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine (CID 16757451) is N-(3,4-dimethoxyphenyl)-3-(pyridin-4-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for N-(3,4-dimethoxyphenyl)-3-(pyridin-4-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine?
The canonical SMILES for N-(3,4-dimethoxyphenyl)-3-(pyridin-4-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine is COc1ccc(Nc2nc(SCc3ccncc3)n[nH]2)cc1OC.
What is the InChIKey of N-(3,4-dimethoxyphenyl)-3-(pyridin-4-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine?
The InChIKey is RLCZVJZYWZGSPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O2S/c1-22-13-4-3-12(9-14(13)23-2)18-15-19-16(21-20-15)24-10-11-5-7-17-8-6-11/h3-9H,10H2,1-2H3,(H2,18,19,20,21).
What are the key properties of N-(3,4-dimethoxyphenyl)-3-(pyridin-4-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine?
N-(3,4-dimethoxyphenyl)-3-(pyridin-4-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-4-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 16757451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).