10,12-dimethyl-N-[4-(trifluoromethyl)cyclohexyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine

C17H19F3N4S — CID 89445156

IUPAC10,12-dimethyl-N-[4-(trifluoromethyl)cyclohexyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine
SMILESCc1cc(C)c2c(n1)sc1c(NC3CCC(C(F)(F)F)CC3)n[nH]c12
InChIInChI=1S/C17H19F3N4S/c1-8-7-9(2)21-16-12(8)13-14(25-16)15(24-23-13)22-11-5-3-10(4-6-11)17(18,19)20/h7,10-11H,3-6H2,1-2H3,(H2,22,23,24)
InChIKeySFERQNZOOMEVMJ-UHFFFAOYSA-N
MW368.43 g/mol
LogP5.32
Rot. Bonds2

About 10,12-dimethyl-N-[4-(trifluoromethyl)cyclohexyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine

10,12-dimethyl-N-[4-(trifluoromethyl)cyclohexyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine (PubChem CID 89445156) has the molecular formula C17H19F3N4S and a molecular weight of 368.43 g/mol. Its IUPAC name is 10,12-dimethyl-N-[4-(trifluoromethyl)cyclohexyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine.

Molecular Properties

Compound Name10,12-dimethyl-N-[4-(trifluoromethyl)cyclohexyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine
PubChem CID89445156
Molecular FormulaC17H19F3N4S
Molecular Weight368.43 g/mol
Exact Mass368.13
IUPAC Name10,12-dimethyl-N-[4-(trifluoromethyl)cyclohexyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine
SMILESCc1cc(C)c2c(n1)sc1c(NC3CCC(C(F)(F)F)CC3)n[nH]c12
InChIInChI=1S/C17H19F3N4S/c1-8-7-9(2)21-16-12(8)13-14(25-16)15(24-23-13)22-11-5-3-10(4-6-11)17(18,19)20/h7,10-11H,3-6H2,1-2H3,(H2,22,23,24)
InChIKeySFERQNZOOMEVMJ-UHFFFAOYSA-N
XLogP5.32
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.43
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 10,12-dimethyl-N-[4-(trifluoromethyl)cyclohexyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10,12-dimethyl-N-[4-(trifluoromethyl)cyclohexyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine?
The IUPAC name of 10,12-dimethyl-N-[4-(trifluoromethyl)cyclohexyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine (CID 89445156) is 10,12-dimethyl-N-[4-(trifluoromethyl)cyclohexyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine.
What is the SMILES notation for 10,12-dimethyl-N-[4-(trifluoromethyl)cyclohexyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine?
The canonical SMILES for 10,12-dimethyl-N-[4-(trifluoromethyl)cyclohexyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine is Cc1cc(C)c2c(n1)sc1c(NC3CCC(C(F)(F)F)CC3)n[nH]c12.
What is the InChIKey of 10,12-dimethyl-N-[4-(trifluoromethyl)cyclohexyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine?
The InChIKey is SFERQNZOOMEVMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N4S/c1-8-7-9(2)21-16-12(8)13-14(25-16)15(24-23-13)22-11-5-3-10(4-6-11)17(18,19)20/h7,10-11H,3-6H2,1-2H3,(H2,22,23,24).
What are the key properties of 10,12-dimethyl-N-[4-(trifluoromethyl)cyclohexyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine?
10,12-dimethyl-N-[4-(trifluoromethyl)cyclohexyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine has a molecular weight of 368.43 g/mol, XLogP of 5.32, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10,12-dimethyl-N-[4-(trifluoromethyl)cyclohexyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine is sourced from PubChem (CID 89445156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).