3-[(4-methoxyphenyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraene

C15H14N4OS — CID 141204023

IUPAC3-[(4-methoxyphenyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraene
SMILESCOc1ccc(Cn2nc3c4c(ncnc42)SCC3)cc1
InChIInChI=1S/C15H14N4OS/c1-20-11-4-2-10(3-5-11)8-19-14-13-12(18-19)6-7-21-15(13)17-9-16-14/h2-5,9H,6-8H2,1H3
InChIKeyYRQKUVLKSJJAHJ-UHFFFAOYSA-N
MW298.37 g/mol
LogP2.53
Rot. Bonds3

About 3-[(4-methoxyphenyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraene

3-[(4-methoxyphenyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraene (PubChem CID 141204023) has the molecular formula C15H14N4OS and a molecular weight of 298.37 g/mol. Its IUPAC name is 3-[(4-methoxyphenyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraene.

Molecular Properties

Compound Name3-[(4-methoxyphenyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraene
PubChem CID141204023
Molecular FormulaC15H14N4OS
Molecular Weight298.37 g/mol
Exact Mass298.09
IUPAC Name3-[(4-methoxyphenyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraene
SMILESCOc1ccc(Cn2nc3c4c(ncnc42)SCC3)cc1
InChIInChI=1S/C15H14N4OS/c1-20-11-4-2-10(3-5-11)8-19-14-13-12(18-19)6-7-21-15(13)17-9-16-14/h2-5,9H,6-8H2,1H3
InChIKeyYRQKUVLKSJJAHJ-UHFFFAOYSA-N
XLogP2.53
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraen-6-amine
CID 24811284
7-chloro-3-[(4-methoxyphenyl)methyl]triazolo[4,5-d]pyrimidine
CID 11558158
4-[3-benzyl-9-[(4-methoxyphenyl)methyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraen-6-yl]morpholine
CID 59506517
3-benzyl-9-[(4-methoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraen-6-amine
CID 59506452
3-benzyl-9-[(4-methoxyphenyl)methyl]-N-[(4-phenoxyphenyl)methyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraen-6-amine
CID 67545236
4-ethyl-7-[(4-methoxyphenyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
CID 97381263
2-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-amine
CID 23377749
2,8-bis[(4-methoxyphenyl)methyl]-14,20-dimethyl-2,4,6,8,10,12,14,16,18,20,22,24-dodecazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene
CID 46177394
3-[(4-methoxyphenyl)methyl]-1-methyl-8,9-dihydro-6H-pyrazolo[4,3-f][2,7]naphthyridine-7-carbonyl chloride
CID 91073110
4-tert-butyl-3-ethoxy-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridine
CID 90869563
3-benzyl-N-[2-(3-methoxyphenyl)ethyl]-9-[(4-methoxyphenyl)methyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraen-6-amine
CID 59506489
5-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-d][1,3]thiazole-3-carboxylic acid
CID 126622966

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxyphenyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraene?
The IUPAC name of 3-[(4-methoxyphenyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraene (CID 141204023) is 3-[(4-methoxyphenyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraene.
What is the SMILES notation for 3-[(4-methoxyphenyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraene?
The canonical SMILES for 3-[(4-methoxyphenyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraene is COc1ccc(Cn2nc3c4c(ncnc42)SCC3)cc1.
What is the InChIKey of 3-[(4-methoxyphenyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraene?
The InChIKey is YRQKUVLKSJJAHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4OS/c1-20-11-4-2-10(3-5-11)8-19-14-13-12(18-19)6-7-21-15(13)17-9-16-14/h2-5,9H,6-8H2,1H3.
What are the key properties of 3-[(4-methoxyphenyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraene?
3-[(4-methoxyphenyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraene has a molecular weight of 298.37 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxyphenyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraene is sourced from PubChem (CID 141204023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).