4-(3-chloro-4-fluorophenyl)-N,12-dimethyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine

C15H11ClFN5S — CID 11336972

IUPAC4-(3-chloro-4-fluorophenyl)-N,12-dimethyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine
SMILESCNc1nc2sc(-c3ccc(F)c(Cl)c3)nc2c2c1ncn2C
InChIInChI=1S/C15H11ClFN5S/c1-18-13-10-12(22(2)6-19-10)11-15(21-13)23-14(20-11)7-3-4-9(17)8(16)5-7/h3-6H,1-2H3,(H,18,21)
InChIKeyLAJVGPMNRZFRLC-UHFFFAOYSA-N
MW347.81 g/mol
LogP4.08
Rot. Bonds2

About 4-(3-chloro-4-fluorophenyl)-N,12-dimethyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine

4-(3-chloro-4-fluorophenyl)-N,12-dimethyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine (PubChem CID 11336972) has the molecular formula C15H11ClFN5S and a molecular weight of 347.81 g/mol. Its IUPAC name is 4-(3-chloro-4-fluorophenyl)-N,12-dimethyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine.

Molecular Properties

Compound Name4-(3-chloro-4-fluorophenyl)-N,12-dimethyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine
PubChem CID11336972
Molecular FormulaC15H11ClFN5S
Molecular Weight347.81 g/mol
Exact Mass347.04
IUPAC Name4-(3-chloro-4-fluorophenyl)-N,12-dimethyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine
SMILESCNc1nc2sc(-c3ccc(F)c(Cl)c3)nc2c2c1ncn2C
InChIInChI=1S/C15H11ClFN5S/c1-18-13-10-12(22(2)6-19-10)11-15(21-13)23-14(20-11)7-3-4-9(17)8(16)5-7/h3-6H,1-2H3,(H,18,21)
InChIKeyLAJVGPMNRZFRLC-UHFFFAOYSA-N
XLogP4.08
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.81
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-(3-chloro-4-fluorophenyl)-N,12-dimethyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-fluorophenyl)-N,12-dimethyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine?
The IUPAC name of 4-(3-chloro-4-fluorophenyl)-N,12-dimethyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine (CID 11336972) is 4-(3-chloro-4-fluorophenyl)-N,12-dimethyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine.
What is the SMILES notation for 4-(3-chloro-4-fluorophenyl)-N,12-dimethyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine?
The canonical SMILES for 4-(3-chloro-4-fluorophenyl)-N,12-dimethyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine is CNc1nc2sc(-c3ccc(F)c(Cl)c3)nc2c2c1ncn2C.
What is the InChIKey of 4-(3-chloro-4-fluorophenyl)-N,12-dimethyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine?
The InChIKey is LAJVGPMNRZFRLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClFN5S/c1-18-13-10-12(22(2)6-19-10)11-15(21-13)23-14(20-11)7-3-4-9(17)8(16)5-7/h3-6H,1-2H3,(H,18,21).
What are the key properties of 4-(3-chloro-4-fluorophenyl)-N,12-dimethyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine?
4-(3-chloro-4-fluorophenyl)-N,12-dimethyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine has a molecular weight of 347.81 g/mol, XLogP of 4.08, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-fluorophenyl)-N,12-dimethyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine is sourced from PubChem (CID 11336972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).