N-[2-(1-methylimidazol-2-yl)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine

C9H10F3N5S — CID 114448428

IUPACN-[2-(1-methylimidazol-2-yl)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
SMILESCn1ccnc1CCNc1nnc(C(F)(F)F)s1
InChIInChI=1S/C9H10F3N5S/c1-17-5-4-13-6(17)2-3-14-8-16-15-7(18-8)9(10,11)12/h4-5H,2-3H2,1H3,(H,14,16)
InChIKeyJMSVCYORNAHBIU-UHFFFAOYSA-N
MW277.28 g/mol
LogP1.95
Rot. Bonds4

About N-[2-(1-methylimidazol-2-yl)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine

N-[2-(1-methylimidazol-2-yl)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine (PubChem CID 114448428) has the molecular formula C9H10F3N5S and a molecular weight of 277.28 g/mol. Its IUPAC name is N-[2-(1-methylimidazol-2-yl)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-[2-(1-methylimidazol-2-yl)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
PubChem CID114448428
Molecular FormulaC9H10F3N5S
Molecular Weight277.28 g/mol
Exact Mass277.06
IUPAC NameN-[2-(1-methylimidazol-2-yl)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
SMILESCn1ccnc1CCNc1nnc(C(F)(F)F)s1
InChIInChI=1S/C9H10F3N5S/c1-17-5-4-13-6(17)2-3-14-8-16-15-7(18-8)9(10,11)12/h4-5H,2-3H2,1H3,(H,14,16)
InChIKeyJMSVCYORNAHBIU-UHFFFAOYSA-N
XLogP1.95
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1-methylimidazol-2-yl)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-[2-(1-methylimidazol-2-yl)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine (CID 114448428) is N-[2-(1-methylimidazol-2-yl)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-[2-(1-methylimidazol-2-yl)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-[2-(1-methylimidazol-2-yl)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine is Cn1ccnc1CCNc1nnc(C(F)(F)F)s1.
What is the InChIKey of N-[2-(1-methylimidazol-2-yl)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is JMSVCYORNAHBIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N5S/c1-17-5-4-13-6(17)2-3-14-8-16-15-7(18-8)9(10,11)12/h4-5H,2-3H2,1H3,(H,14,16).
What are the key properties of N-[2-(1-methylimidazol-2-yl)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
N-[2-(1-methylimidazol-2-yl)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 277.28 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-methylimidazol-2-yl)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 114448428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).