N-[(3-chlorophenyl)methyl]-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine

C17H13ClN4S — CID 155515225

IUPACN-[(3-chlorophenyl)methyl]-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine
SMILESClc1cccc(CNc2ncc3c(n2)-c2cccnc2SC3)c1
InChIInChI=1S/C17H13ClN4S/c18-13-4-1-3-11(7-13)8-20-17-21-9-12-10-23-16-14(15(12)22-17)5-2-6-19-16/h1-7,9H,8,10H2,(H,20,21,22)
InChIKeyZJYSQUBSMUECOJ-UHFFFAOYSA-N
MW340.84 g/mol
LogP4.41
Rot. Bonds3

About N-[(3-chlorophenyl)methyl]-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine

N-[(3-chlorophenyl)methyl]-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine (PubChem CID 155515225) has the molecular formula C17H13ClN4S and a molecular weight of 340.84 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine
PubChem CID155515225
Molecular FormulaC17H13ClN4S
Molecular Weight340.84 g/mol
Exact Mass340.05
IUPAC NameN-[(3-chlorophenyl)methyl]-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine
SMILESClc1cccc(CNc2ncc3c(n2)-c2cccnc2SC3)c1
InChIInChI=1S/C17H13ClN4S/c18-13-4-1-3-11(7-13)8-20-17-21-9-12-10-23-16-14(15(12)22-17)5-2-6-19-16/h1-7,9H,8,10H2,(H,20,21,22)
InChIKeyZJYSQUBSMUECOJ-UHFFFAOYSA-N
XLogP4.41
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.84
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(3-chlorophenyl)methyl]-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine?
The IUPAC name of N-[(3-chlorophenyl)methyl]-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine (CID 155515225) is N-[(3-chlorophenyl)methyl]-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine is Clc1cccc(CNc2ncc3c(n2)-c2cccnc2SC3)c1.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine?
The InChIKey is ZJYSQUBSMUECOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN4S/c18-13-4-1-3-11(7-13)8-20-17-21-9-12-10-23-16-14(15(12)22-17)5-2-6-19-16/h1-7,9H,8,10H2,(H,20,21,22).
What are the key properties of N-[(3-chlorophenyl)methyl]-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine?
N-[(3-chlorophenyl)methyl]-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine has a molecular weight of 340.84 g/mol, XLogP of 4.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine is sourced from PubChem (CID 155515225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).