4-methyl-2-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pentane-1,2-diamine

C9H15F3N4S — CID 114449911

IUPAC4-methyl-2-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pentane-1,2-diamine
SMILESCC(C)CC(CN)Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C9H15F3N4S/c1-5(2)3-6(4-13)14-8-16-15-7(17-8)9(10,11)12/h5-6H,3-4,13H2,1-2H3,(H,14,16)
InChIKeyZIONTWORSAXUNI-UHFFFAOYSA-N
MW268.31 g/mol
LogP2.34
Rot. Bonds5

About 4-methyl-2-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pentane-1,2-diamine

4-methyl-2-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pentane-1,2-diamine (PubChem CID 114449911) has the molecular formula C9H15F3N4S and a molecular weight of 268.31 g/mol. Its IUPAC name is 4-methyl-2-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pentane-1,2-diamine.

Molecular Properties

Compound Name4-methyl-2-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pentane-1,2-diamine
PubChem CID114449911
Molecular FormulaC9H15F3N4S
Molecular Weight268.31 g/mol
Exact Mass268.10
IUPAC Name4-methyl-2-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pentane-1,2-diamine
SMILESCC(C)CC(CN)Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C9H15F3N4S/c1-5(2)3-6(4-13)14-8-16-15-7(17-8)9(10,11)12/h5-6H,3-4,13H2,1-2H3,(H,14,16)
InChIKeyZIONTWORSAXUNI-UHFFFAOYSA-N
XLogP2.34
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pentane-1,2-diamine?
The IUPAC name of 4-methyl-2-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pentane-1,2-diamine (CID 114449911) is 4-methyl-2-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pentane-1,2-diamine.
What is the SMILES notation for 4-methyl-2-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pentane-1,2-diamine?
The canonical SMILES for 4-methyl-2-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pentane-1,2-diamine is CC(C)CC(CN)Nc1nnc(C(F)(F)F)s1.
What is the InChIKey of 4-methyl-2-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pentane-1,2-diamine?
The InChIKey is ZIONTWORSAXUNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N4S/c1-5(2)3-6(4-13)14-8-16-15-7(17-8)9(10,11)12/h5-6H,3-4,13H2,1-2H3,(H,14,16).
What are the key properties of 4-methyl-2-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pentane-1,2-diamine?
4-methyl-2-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pentane-1,2-diamine has a molecular weight of 268.31 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pentane-1,2-diamine is sourced from PubChem (CID 114449911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).