N-[(2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)methyl]-5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-amine

C12H14F3N5S — CID 136569632

IUPACN-[(2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)methyl]-5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-amine
SMILESCn1nc2c(c1CNc1nnc(CC(F)(F)F)s1)CCC2
InChIInChI=1S/C12H14F3N5S/c1-20-9(7-3-2-4-8(7)19-20)6-16-11-18-17-10(21-11)5-12(13,14)15/h2-6H2,1H3,(H,16,18)
InChIKeyILMRKVMZFBUMBB-UHFFFAOYSA-N
MW317.34 g/mol
LogP2.48
Rot. Bonds4

About N-[(2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)methyl]-5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-amine

N-[(2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)methyl]-5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-amine (PubChem CID 136569632) has the molecular formula C12H14F3N5S and a molecular weight of 317.34 g/mol. Its IUPAC name is N-[(2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)methyl]-5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-[(2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)methyl]-5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-amine
PubChem CID136569632
Molecular FormulaC12H14F3N5S
Molecular Weight317.34 g/mol
Exact Mass317.09
IUPAC NameN-[(2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)methyl]-5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-amine
SMILESCn1nc2c(c1CNc1nnc(CC(F)(F)F)s1)CCC2
InChIInChI=1S/C12H14F3N5S/c1-20-9(7-3-2-4-8(7)19-20)6-16-11-18-17-10(21-11)5-12(13,14)15/h2-6H2,1H3,(H,16,18)
InChIKeyILMRKVMZFBUMBB-UHFFFAOYSA-N
XLogP2.48
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)methyl]-5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-[(2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)methyl]-5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-amine (CID 136569632) is N-[(2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)methyl]-5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-[(2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)methyl]-5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-[(2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)methyl]-5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-amine is Cn1nc2c(c1CNc1nnc(CC(F)(F)F)s1)CCC2.
What is the InChIKey of N-[(2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)methyl]-5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is ILMRKVMZFBUMBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N5S/c1-20-9(7-3-2-4-8(7)19-20)6-16-11-18-17-10(21-11)5-12(13,14)15/h2-6H2,1H3,(H,16,18).
What are the key properties of N-[(2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)methyl]-5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-amine?
N-[(2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)methyl]-5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 317.34 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)methyl]-5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 136569632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).