3-(5-amino-7-hydroxycyclohepta-1,6-dien-3-yn-1-yl)-4-(5-methoxynaphthalen-1-yl)-1H-1,2,4-triazole-5-thione

C20H16N4O2S — CID 143627901

IUPAC3-(5-amino-7-hydroxycyclohepta-1,6-dien-3-yn-1-yl)-4-(5-methoxynaphthalen-1-yl)-1H-1,2,4-triazole-5-thione
SMILESCOc1cccc2c(-n3c(C4=CC#CC(N)C=C4O)n[nH]c3=S)cccc12
InChIInChI=1S/C20H16N4O2S/c1-26-18-10-4-6-13-14(18)7-3-9-16(13)24-19(22-23-20(24)27)15-8-2-5-12(21)11-17(15)25/h3-4,6-12,25H,21H2,1H3,(H,23,27)
InChIKeyYJJAWADSTZOOQJ-UHFFFAOYSA-N
MW376.44 g/mol
LogP3.26
Rot. Bonds3

About 3-(5-amino-7-hydroxycyclohepta-1,6-dien-3-yn-1-yl)-4-(5-methoxynaphthalen-1-yl)-1H-1,2,4-triazole-5-thione

3-(5-amino-7-hydroxycyclohepta-1,6-dien-3-yn-1-yl)-4-(5-methoxynaphthalen-1-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 143627901) has the molecular formula C20H16N4O2S and a molecular weight of 376.44 g/mol. Its IUPAC name is 3-(5-amino-7-hydroxycyclohepta-1,6-dien-3-yn-1-yl)-4-(5-methoxynaphthalen-1-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(5-amino-7-hydroxycyclohepta-1,6-dien-3-yn-1-yl)-4-(5-methoxynaphthalen-1-yl)-1H-1,2,4-triazole-5-thione
PubChem CID143627901
Molecular FormulaC20H16N4O2S
Molecular Weight376.44 g/mol
Exact Mass376.10
IUPAC Name3-(5-amino-7-hydroxycyclohepta-1,6-dien-3-yn-1-yl)-4-(5-methoxynaphthalen-1-yl)-1H-1,2,4-triazole-5-thione
SMILESCOc1cccc2c(-n3c(C4=CC#CC(N)C=C4O)n[nH]c3=S)cccc12
InChIInChI=1S/C20H16N4O2S/c1-26-18-10-4-6-13-14(18)7-3-9-16(13)24-19(22-23-20(24)27)15-8-2-5-12(21)11-17(15)25/h3-4,6-12,25H,21H2,1H3,(H,23,27)
InChIKeyYJJAWADSTZOOQJ-UHFFFAOYSA-N
XLogP3.26
TPSA89.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-naphthalen-1-yl-3-(2,4,6-trimethoxy-3-phenylphenyl)-1H-1,2,4-triazole-5-thione
CID 87561122
3-(4-hydroxy-2-methylphenyl)-4-(5-hydroxynaphthalen-1-yl)-1H-1,2,4-triazole-5-thione
CID 136620807
3-(3-aminothieno[2,3-b]pyridin-2-yl)-4-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 25250205
3-(5-ethyl-2,4-dihydroxyphenyl)-4-(5-ethylnaphthalen-1-yl)-1H-1,2,4-triazole-5-thione
CID 136597480
4-(2,5-dimethoxyphenyl)-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 949684
3-(4,5-didehydropyridin-3-yl)-4-(2-hydroxy-6-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 146572291
4-[2,3-bis(ethenyl)phenyl]-3-(2,4-dihydroxy-5-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 143589023
3-(5-ethyl-2,4-dihydroxyphenyl)-4-(6-methoxynaphthalen-1-yl)-1H-1,2,4-triazole-5-thione
CID 135530098
3-(2-fluoro-6-methoxyphenyl)-4-methyl-1H-1,2,4-triazole-5-thione
CID 115389344
3-(5-cyclopropyl-2,4-dihydroxyphenyl)-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione;ethane
CID 143232548
4-(2-methoxy-5-phenylphenyl)-3-(2-phenylquinolin-4-yl)-1H-1,2,4-triazole-5-thione
CID 44758620
4-[(2,3-dimethoxyphenyl)methylideneamino]-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 1416204

Frequently Asked Questions

What is the IUPAC name of 3-(5-amino-7-hydroxycyclohepta-1,6-dien-3-yn-1-yl)-4-(5-methoxynaphthalen-1-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(5-amino-7-hydroxycyclohepta-1,6-dien-3-yn-1-yl)-4-(5-methoxynaphthalen-1-yl)-1H-1,2,4-triazole-5-thione (CID 143627901) is 3-(5-amino-7-hydroxycyclohepta-1,6-dien-3-yn-1-yl)-4-(5-methoxynaphthalen-1-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(5-amino-7-hydroxycyclohepta-1,6-dien-3-yn-1-yl)-4-(5-methoxynaphthalen-1-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(5-amino-7-hydroxycyclohepta-1,6-dien-3-yn-1-yl)-4-(5-methoxynaphthalen-1-yl)-1H-1,2,4-triazole-5-thione is COc1cccc2c(-n3c(C4=CC#CC(N)C=C4O)n[nH]c3=S)cccc12.
What is the InChIKey of 3-(5-amino-7-hydroxycyclohepta-1,6-dien-3-yn-1-yl)-4-(5-methoxynaphthalen-1-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is YJJAWADSTZOOQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O2S/c1-26-18-10-4-6-13-14(18)7-3-9-16(13)24-19(22-23-20(24)27)15-8-2-5-12(21)11-17(15)25/h3-4,6-12,25H,21H2,1H3,(H,23,27).
What are the key properties of 3-(5-amino-7-hydroxycyclohepta-1,6-dien-3-yn-1-yl)-4-(5-methoxynaphthalen-1-yl)-1H-1,2,4-triazole-5-thione?
3-(5-amino-7-hydroxycyclohepta-1,6-dien-3-yn-1-yl)-4-(5-methoxynaphthalen-1-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 376.44 g/mol, XLogP of 3.26, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-amino-7-hydroxycyclohepta-1,6-dien-3-yn-1-yl)-4-(5-methoxynaphthalen-1-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 143627901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).