4-[(2-chlorophenyl)methyl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-imine

C17H17ClN4S — CID 23858272

IUPAC4-[(2-chlorophenyl)methyl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-imine
SMILES[H]/N=c1/c2c3c(sc2ncn1Cc1ccccc1Cl)CN(C)CC3
InChIInChI=1S/C17H17ClN4S/c1-21-7-6-12-14(9-21)23-17-15(12)16(19)22(10-20-17)8-11-4-2-3-5-13(11)18/h2-5,10,19H,6-9H2,1H3/b19-16-
InChIKeyYOGCWNGAUNZJAW-MNDPQUGUSA-N
MW344.87 g/mol
LogP3.27
Rot. Bonds2

About 4-[(2-chlorophenyl)methyl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-imine

4-[(2-chlorophenyl)methyl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-imine (PubChem CID 23858272) has the molecular formula C17H17ClN4S and a molecular weight of 344.87 g/mol. Its IUPAC name is 4-[(2-chlorophenyl)methyl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-imine.

Molecular Properties

Compound Name4-[(2-chlorophenyl)methyl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-imine
PubChem CID23858272
Molecular FormulaC17H17ClN4S
Molecular Weight344.87 g/mol
Exact Mass344.09
IUPAC Name4-[(2-chlorophenyl)methyl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-imine
SMILES[H]/N=c1/c2c3c(sc2ncn1Cc1ccccc1Cl)CN(C)CC3
InChIInChI=1S/C17H17ClN4S/c1-21-7-6-12-14(9-21)23-17-15(12)16(19)22(10-20-17)8-11-4-2-3-5-13(11)18/h2-5,10,19H,6-9H2,1H3/b19-16-
InChIKeyYOGCWNGAUNZJAW-MNDPQUGUSA-N
XLogP3.27
TPSA44.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.87
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[(2-chlorophenyl)methyl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-imine with MolForge

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Related Compounds

4-[(4-methoxyphenyl)methyl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-imine
CID 23886015
2-[4-[3-(3-imino-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)propyl]piperazin-1-yl]benzonitrile
CID 22464581
11-methyl-4-[3-(4-naphthalen-1-ylpiperazin-1-yl)propyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-imine
CID 22464636
4-[3-[4-(3-methoxyphenyl)piperazin-1-yl]propyl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-imine
CID 22464839
4-(2-chlorophenyl)-13-methyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 4897322
11-methyl-4-[2-[4-(2-methylphenyl)piperazin-1-yl]ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one;dihydrochloride
CID 22464830
4-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 22464714
4-(4-chlorophenyl)-13-methyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 4975246
(7S)-3-[(2-chlorophenyl)methyl]-7-[2-hydroxyethyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 25328021
4-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 22464799
4-(2-morpholin-4-ylethyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-imine
CID 666405
4-[2-(2-methoxyphenyl)ethyl]-N,N-dimethyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxamide
CID 42795648

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chlorophenyl)methyl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-imine?
The IUPAC name of 4-[(2-chlorophenyl)methyl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-imine (CID 23858272) is 4-[(2-chlorophenyl)methyl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-imine.
What is the SMILES notation for 4-[(2-chlorophenyl)methyl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-imine?
The canonical SMILES for 4-[(2-chlorophenyl)methyl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-imine is [H]/N=c1/c2c3c(sc2ncn1Cc1ccccc1Cl)CN(C)CC3.
What is the InChIKey of 4-[(2-chlorophenyl)methyl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-imine?
The InChIKey is YOGCWNGAUNZJAW-MNDPQUGUSA-N. The full InChI is InChI=1S/C17H17ClN4S/c1-21-7-6-12-14(9-21)23-17-15(12)16(19)22(10-20-17)8-11-4-2-3-5-13(11)18/h2-5,10,19H,6-9H2,1H3/b19-16-.
What are the key properties of 4-[(2-chlorophenyl)methyl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-imine?
4-[(2-chlorophenyl)methyl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-imine has a molecular weight of 344.87 g/mol, XLogP of 3.27, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chlorophenyl)methyl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-imine is sourced from PubChem (CID 23858272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).