4-(4-propoxyphenyl)-7-thia-2,5,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene

C17H19N3OS — CID 39203347

IUPAC4-(4-propoxyphenyl)-7-thia-2,5,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene
SMILESCCCOc1ccc(-c2cn3c4c(sc3n2)CNCC4)cc1
InChIInChI=1S/C17H19N3OS/c1-2-9-21-13-5-3-12(4-6-13)14-11-20-15-7-8-18-10-16(15)22-17(20)19-14/h3-6,11,18H,2,7-10H2,1H3
InChIKeyNJXHHHFLWAGQSC-UHFFFAOYSA-N
MW313.43 g/mol
LogP3.50
Rot. Bonds4

About 4-(4-propoxyphenyl)-7-thia-2,5,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene

4-(4-propoxyphenyl)-7-thia-2,5,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene (PubChem CID 39203347) has the molecular formula C17H19N3OS and a molecular weight of 313.43 g/mol. Its IUPAC name is 4-(4-propoxyphenyl)-7-thia-2,5,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene.

Molecular Properties

Compound Name4-(4-propoxyphenyl)-7-thia-2,5,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene
PubChem CID39203347
Molecular FormulaC17H19N3OS
Molecular Weight313.43 g/mol
Exact Mass313.12
IUPAC Name4-(4-propoxyphenyl)-7-thia-2,5,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene
SMILESCCCOc1ccc(-c2cn3c4c(sc3n2)CNCC4)cc1
InChIInChI=1S/C17H19N3OS/c1-2-9-21-13-5-3-12(4-6-13)14-11-20-15-7-8-18-10-16(15)22-17(20)19-14/h3-6,11,18H,2,7-10H2,1H3
InChIKeyNJXHHHFLWAGQSC-UHFFFAOYSA-N
XLogP3.50
TPSA38.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.43
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-bromophenyl)-7-thia-2,5,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene
CID 39203312
4-(4-propan-2-ylphenyl)-7-thia-2,5,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene
CID 39200779
(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[4-(7-thia-2,5,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-trien-4-yl)phenyl]propanamide
CID 25173278
N-methyl-4-(6-propoxyimidazo[2,1-b][1,3]benzothiazol-2-yl)aniline
CID 66803372
10-(4-ethoxyphenyl)-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-3-carboxylic acid
CID 82030728
2-(4-butoxyphenyl)-6-butylimidazo[2,1-b][1,3]benzothiazole
CID 19209873
6-(4-butoxyphenyl)imidazo[2,1-b][1,3]thiazole
CID 19224481
ethyl 6-(4-ethoxyphenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate
CID 19224535
(6S)-2-(4-bromophenyl)-6-tert-butyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole
CID 7025090
2-heptyl-6-(4-nonoxyphenyl)imidazo[2,1-b][1,3]thiazole
CID 70111058
10-(5-ethylthiophen-2-yl)-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene
CID 83086221
[2-methyl-3-(4-propoxyphenyl)imidazo[2,1-b][1,3]thiazol-6-yl]methanol
CID 82062011

Frequently Asked Questions

What is the IUPAC name of 4-(4-propoxyphenyl)-7-thia-2,5,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene?
The IUPAC name of 4-(4-propoxyphenyl)-7-thia-2,5,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene (CID 39203347) is 4-(4-propoxyphenyl)-7-thia-2,5,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene.
What is the SMILES notation for 4-(4-propoxyphenyl)-7-thia-2,5,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene?
The canonical SMILES for 4-(4-propoxyphenyl)-7-thia-2,5,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene is CCCOc1ccc(-c2cn3c4c(sc3n2)CNCC4)cc1.
What is the InChIKey of 4-(4-propoxyphenyl)-7-thia-2,5,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene?
The InChIKey is NJXHHHFLWAGQSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3OS/c1-2-9-21-13-5-3-12(4-6-13)14-11-20-15-7-8-18-10-16(15)22-17(20)19-14/h3-6,11,18H,2,7-10H2,1H3.
What are the key properties of 4-(4-propoxyphenyl)-7-thia-2,5,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene?
4-(4-propoxyphenyl)-7-thia-2,5,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene has a molecular weight of 313.43 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-propoxyphenyl)-7-thia-2,5,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene is sourced from PubChem (CID 39203347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).