5-chloro-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)-1,3,4-thiadiazole-2-carboxamide

C9H11ClF3N3OS — CID 80624958

IUPAC5-chloro-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCC(C)CN(CC(F)(F)F)C(=O)c1nnc(Cl)s1
InChIInChI=1S/C9H11ClF3N3OS/c1-5(2)3-16(4-9(11,12)13)7(17)6-14-15-8(10)18-6/h5H,3-4H2,1-2H3
InChIKeyKYUSWZUKWVGIOP-UHFFFAOYSA-N
MW301.72 g/mol
LogP2.85
Rot. Bonds4

About 5-chloro-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)-1,3,4-thiadiazole-2-carboxamide

5-chloro-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 80624958) has the molecular formula C9H11ClF3N3OS and a molecular weight of 301.72 g/mol. Its IUPAC name is 5-chloro-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)-1,3,4-thiadiazole-2-carboxamide
PubChem CID80624958
Molecular FormulaC9H11ClF3N3OS
Molecular Weight301.72 g/mol
Exact Mass301.03
IUPAC Name5-chloro-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCC(C)CN(CC(F)(F)F)C(=O)c1nnc(Cl)s1
InChIInChI=1S/C9H11ClF3N3OS/c1-5(2)3-16(4-9(11,12)13)7(17)6-14-15-8(10)18-6/h5H,3-4H2,1-2H3
InChIKeyKYUSWZUKWVGIOP-UHFFFAOYSA-N
XLogP2.85
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.72
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-chloro-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)-1,3,4-thiadiazole-2-carboxamide (CID 80624958) is 5-chloro-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-chloro-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-chloro-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)-1,3,4-thiadiazole-2-carboxamide is CC(C)CN(CC(F)(F)F)C(=O)c1nnc(Cl)s1.
What is the InChIKey of 5-chloro-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is KYUSWZUKWVGIOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClF3N3OS/c1-5(2)3-16(4-9(11,12)13)7(17)6-14-15-8(10)18-6/h5H,3-4H2,1-2H3.
What are the key properties of 5-chloro-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)-1,3,4-thiadiazole-2-carboxamide?
5-chloro-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 301.72 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 80624958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).