N-methyl-12-(trifluoromethyl)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine

C10H7F3N4S — CID 20824061

IUPACN-methyl-12-(trifluoromethyl)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine
SMILESCNc1nc2ccsc2n2c(C(F)(F)F)cnc12
InChIInChI=1S/C10H7F3N4S/c1-14-7-8-15-4-6(10(11,12)13)17(8)9-5(16-7)2-3-18-9/h2-4H,1H3,(H,14,16)
InChIKeyMZMATBSMDHRTLJ-UHFFFAOYSA-N
MW272.26 g/mol
LogP3.00
Rot. Bonds1

About N-methyl-12-(trifluoromethyl)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine

N-methyl-12-(trifluoromethyl)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine (PubChem CID 20824061) has the molecular formula C10H7F3N4S and a molecular weight of 272.26 g/mol. Its IUPAC name is N-methyl-12-(trifluoromethyl)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine.

Molecular Properties

Compound NameN-methyl-12-(trifluoromethyl)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine
PubChem CID20824061
Molecular FormulaC10H7F3N4S
Molecular Weight272.26 g/mol
Exact Mass272.03
IUPAC NameN-methyl-12-(trifluoromethyl)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine
SMILESCNc1nc2ccsc2n2c(C(F)(F)F)cnc12
InChIInChI=1S/C10H7F3N4S/c1-14-7-8-15-4-6(10(11,12)13)17(8)9-5(16-7)2-3-18-9/h2-4H,1H3,(H,14,16)
InChIKeyMZMATBSMDHRTLJ-UHFFFAOYSA-N
XLogP3.00
TPSA42.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-12-(trifluoromethyl)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine?
The IUPAC name of N-methyl-12-(trifluoromethyl)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine (CID 20824061) is N-methyl-12-(trifluoromethyl)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine.
What is the SMILES notation for N-methyl-12-(trifluoromethyl)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine?
The canonical SMILES for N-methyl-12-(trifluoromethyl)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine is CNc1nc2ccsc2n2c(C(F)(F)F)cnc12.
What is the InChIKey of N-methyl-12-(trifluoromethyl)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine?
The InChIKey is MZMATBSMDHRTLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F3N4S/c1-14-7-8-15-4-6(10(11,12)13)17(8)9-5(16-7)2-3-18-9/h2-4H,1H3,(H,14,16).
What are the key properties of N-methyl-12-(trifluoromethyl)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine?
N-methyl-12-(trifluoromethyl)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine has a molecular weight of 272.26 g/mol, XLogP of 3.00, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-12-(trifluoromethyl)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine is sourced from PubChem (CID 20824061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).